2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid

C31H30N4O9 — CID 54313047

IUPAC2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid
SMILESCc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2nc(NC(CCC(=O)O)C(=O)O)oc(=O)c12
InChIInChI=1S/C31H30N4O9/c1-18-14-21(16-23-26(18)29(41)44-30(34-23)33-22(28(39)40)12-13-25(36)37)32-27(38)24(15-19-8-4-2-5-9-19)35-31(42)43-17-20-10-6-3-7-11-20/h2-11,14,16,22,24H,12-13,15,17H2,1H3,(H,32,38)(H,33,34)(H,35,42)(H,36,37)(H,39,40)/t22?,24-/m0/s1
InChIKeySMFWBGZXSNEWSI-GITCGBDTSA-N
MW602.60 g/mol
LogP3.70
Rot. Bonds13

About 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid

2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid (PubChem CID 54313047) has the molecular formula C31H30N4O9 and a molecular weight of 602.60 g/mol. Its IUPAC name is 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid
PubChem CID54313047
Molecular FormulaC31H30N4O9
Molecular Weight602.60 g/mol
Exact Mass602.20
IUPAC Name2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid
SMILESCc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2nc(NC(CCC(=O)O)C(=O)O)oc(=O)c12
InChIInChI=1S/C31H30N4O9/c1-18-14-21(16-23-26(18)29(41)44-30(34-23)33-22(28(39)40)12-13-25(36)37)32-27(38)24(15-19-8-4-2-5-9-19)35-31(42)43-17-20-10-6-3-7-11-20/h2-11,14,16,22,24H,12-13,15,17H2,1H3,(H,32,38)(H,33,34)(H,35,42)(H,36,37)(H,39,40)/t22?,24-/m0/s1
InChIKeySMFWBGZXSNEWSI-GITCGBDTSA-N
XLogP3.70
TPSA197.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.60
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid
CID 54144420
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
(4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 91873349
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
4-[6-amino-7-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]butanoic acid
CID 67759984
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid
CID 102432306
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid (CID 54313047) is 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid is Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2nc(NC(CCC(=O)O)C(=O)O)oc(=O)c12.
What is the InChIKey of 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid?
The InChIKey is SMFWBGZXSNEWSI-GITCGBDTSA-N. The full InChI is InChI=1S/C31H30N4O9/c1-18-14-21(16-23-26(18)29(41)44-30(34-23)33-22(28(39)40)12-13-25(36)37)32-27(38)24(15-19-8-4-2-5-9-19)35-31(42)43-17-20-10-6-3-7-11-20/h2-11,14,16,22,24H,12-13,15,17H2,1H3,(H,32,38)(H,33,34)(H,35,42)(H,36,37)(H,39,40)/t22?,24-/m0/s1.
What are the key properties of 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid?
2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid has a molecular weight of 602.60 g/mol, XLogP of 3.70, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid is sourced from PubChem (CID 54313047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).