methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate

C22H33N3O7 — CID 100980235

IUPACmethyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCC(=O)N(CCNC(=O)OC(C)(C)C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C22H33N3O7/c1-6-18(26)25(13-12-23-20(28)32-22(2,3)4)14-17(19(27)30-5)24-21(29)31-15-16-10-8-7-9-11-16/h7-11,17H,6,12-15H2,1-5H3,(H,23,28)(H,24,29)/t17-/m0/s1
InChIKeyCUIPCEGGWKUPBJ-KRWDZBQOSA-N
MW451.52 g/mol
LogP2.22
Rot. Bonds10

About methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 100980235) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID100980235
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Namemethyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCC(=O)N(CCNC(=O)OC(C)(C)C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C22H33N3O7/c1-6-18(26)25(13-12-23-20(28)32-22(2,3)4)14-17(19(27)30-5)24-21(29)31-15-16-10-8-7-9-11-16/h7-11,17H,6,12-15H2,1-5H3,(H,23,28)(H,24,29)/t17-/m0/s1
InChIKeyCUIPCEGGWKUPBJ-KRWDZBQOSA-N
XLogP2.22
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 100980234
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 58903925
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
CID 66879237
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate (CID 100980235) is methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate is CCC(=O)N(CCNC(=O)OC(C)(C)C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is CUIPCEGGWKUPBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-6-18(26)25(13-12-23-20(28)32-22(2,3)4)14-17(19(27)30-5)24-21(29)31-15-16-10-8-7-9-11-16/h7-11,17H,6,12-15H2,1-5H3,(H,23,28)(H,24,29)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 451.52 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 100980235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).