ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate

C22H33N3O7 — CID 71275672

IUPACditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)NNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7/c1-21(2,3)31-17(26)13-12-16(18(27)32-22(4,5)6)23-19(28)24-25-20(29)30-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,25,29)(H2,23,24,28)/t16-/m0/s1
InChIKeyAMCDXFINDVIOAP-INIZCTEOSA-N
MW451.52 g/mol
LogP2.96
Rot. Bonds7

About ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate

ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate (PubChem CID 71275672) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
PubChem CID71275672
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Nameditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)NNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7/c1-21(2,3)31-17(26)13-12-16(18(27)32-22(4,5)6)23-19(28)24-25-20(29)30-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,25,29)(H2,23,24,28)/t16-/m0/s1
InChIKeyAMCDXFINDVIOAP-INIZCTEOSA-N
XLogP2.96
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate
CID 169158850
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate (CID 71275672) is ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)NNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate?
The InChIKey is AMCDXFINDVIOAP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-21(2,3)31-17(26)13-12-16(18(27)32-22(4,5)6)23-19(28)24-25-20(29)30-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,25,29)(H2,23,24,28)/t16-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate?
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate has a molecular weight of 451.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate is sourced from PubChem (CID 71275672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).