2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate

C90H135N13O29 — CID 157231121

About 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate

2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate (PubChem CID 157231121) has the molecular formula C90H135N13O29 and a molecular weight of 1863.13 g/mol. Its IUPAC name is 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate
• PubChem CID: 157231121
• Molecular Formula: C90H135N13O29
• Molecular Weight: 1863.13 g/mol
• Exact Mass: 1861.95
• IUPAC Name: 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate
• SMILES: CC(=O)OCC1CN(C(=O)CCN)CCN1CC(=O)O.CC(=O)OCC1CN(C(=O)CCN)CCN1CC(=O)OC(C)(C)C.CC(=O)OCC1CN(C(=O)CCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CCN1CC(=O)O.CC(=O)OCC1CN(C(=O)CCNC(=O)OCc2ccccc2)CCN1CC(=O)OC(C)(C)C.O=C(OCC1[C@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1=O
• InChI: InChI=1S/C24H35N3O7.C23H33N3O7.C16H29N3O5.C15H17NO5.C12H21N3O5/c1-18(28)32-17-20-14-27(13-12-26(20)15-22(30)34-24(2,3)4)21(29)10-11-25-23(31)33-16-19-8-6-5-7-9-19;1-16(27)32-14-17-12-26(11-10-25(17)13-22(29)30)21(28)8-9-24-23(31)33-15-20-18-6-4-2-3-5-7-19(18)20;1-12(20)23-11-13-9-19(14(21)5-6-17)8-7-18(13)10-15(22)24-16(2,3)4;17-13-7-8-14(18)16(13)21-15(19)20-9-12-10-5-3-1-2-4-6-11(10)12;1-9(16)20-8-10-6-15(11(17)2-3-13)5-4-14(10)7-12(18)19/h5-9,20H,10-17H2,1-4H3,(H,25,31);17-20H,4-15H2,1H3,(H,24,31)(H,29,30);13H,5-11,17H2,1-4H3;10-12H,3-9H2;10H,2-8,13H2,1H3,(H,18,19)/t;17?,18-,19+,20?;;10-,11+,12?
• InChIKey: AUCOBCFBEWTUAB-BUOAJDDGSA-N
• XLogP: 2.32
• TPSA: 528.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.13
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate?

The IUPAC name of 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate (CID 157231121) is 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate.

What is the SMILES notation for 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate?

The canonical SMILES for 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate is CC(=O)OCC1CN(C(=O)CCN)CCN1CC(=O)O.CC(=O)OCC1CN(C(=O)CCN)CCN1CC(=O)OC(C)(C)C.CC(=O)OCC1CN(C(=O)CCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CCN1CC(=O)O.CC(=O)OCC1CN(C(=O)CCNC(=O)OCc2ccccc2)CCN1CC(=O)OC(C)(C)C.O=C(OCC1[C@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1=O.

What is the InChIKey of 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate?

The InChIKey is AUCOBCFBEWTUAB-BUOAJDDGSA-N. The full InChI is InChI=1S/C24H35N3O7.C23H33N3O7.C16H29N3O5.C15H17NO5.C12H21N3O5/c1-18(28)32-17-20-14-27(13-12-26(20)15-22(30)34-24(2,3)4)21(29)10-11-25-23(31)33-16-19-8-6-5-7-9-19;1-16(27)32-14-17-12-26(11-10-25(17)13-22(29)30)21(28)8-9-24-23(31)33-15-20-18-6-4-2-3-5-7-19(18)20;1-12(20)23-11-13-9-19(14(21)5-6-17)8-7-18(13)10-15(22)24-16(2,3)4;17-13-7-8-14(18)16(13)21-15(19)20-9-12-10-5-3-1-2-4-6-11(10)12;1-9(16)20-8-10-6-15(11(17)2-3-13)5-4-14(10)7-12(18)19/h5-9,20H,10-17H2,1-4H3,(H,25,31);17-20H,4-15H2,1H3,(H,24,31)(H,29,30);13H,5-11,17H2,1-4H3;10-12H,3-9H2;10H,2-8,13H2,1H3,(H,18,19)/t;17?,18-,19+,20?;;10-,11+,12?;.

What are the key properties of 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate?

2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate has a molecular weight of 1863.13 g/mol, XLogP of 2.32, 33 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 157231121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).