methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate

C24H28N2O7 — CID 10766215

IUPACmethyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)Cc1ccccc1C(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C24H28N2O7/c1-31-21(27)15-18-11-6-7-12-19(18)22(28)25-14-8-13-20(23(29)32-2)26-24(30)33-16-17-9-4-3-5-10-17/h3-7,9-12,20H,8,13-16H2,1-2H3,(H,25,28)(H,26,30)/t20-/m0/s1
InChIKeyHSOHNWYWJIDZES-FQEVSTJZSA-N
MW456.50 g/mol
LogP2.38
Rot. Bonds11

About methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate

methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 10766215) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID10766215
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Namemethyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)Cc1ccccc1C(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C24H28N2O7/c1-31-21(27)15-18-11-6-7-12-19(18)22(28)25-14-8-13-20(23(29)32-2)26-24(30)33-16-17-9-4-3-5-10-17/h3-7,9-12,20H,8,13-16H2,1-2H3,(H,25,28)(H,26,30)/t20-/m0/s1
InChIKeyHSOHNWYWJIDZES-FQEVSTJZSA-N
XLogP2.38
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
CID 134347217
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate (CID 10766215) is methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)Cc1ccccc1C(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is HSOHNWYWJIDZES-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-31-21(27)15-18-11-6-7-12-19(18)22(28)25-14-8-13-20(23(29)32-2)26-24(30)33-16-17-9-4-3-5-10-17/h3-7,9-12,20H,8,13-16H2,1-2H3,(H,25,28)(H,26,30)/t20-/m0/s1.
What are the key properties of methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate?
methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 456.50 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 10766215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).