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

C30H28N4O9 — CID 54144420

IUPAC2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid
SMILESCc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2nc(NC(CC(=O)O)C(=O)O)oc(=O)c12
InChIInChI=1S/C30H28N4O9/c1-17-12-20(14-21-25(17)28(40)43-29(32-21)33-23(27(38)39)15-24(35)36)31-26(37)22(13-18-8-4-2-5-9-18)34-30(41)42-16-19-10-6-3-7-11-19/h2-12,14,22-23H,13,15-16H2,1H3,(H,31,37)(H,32,33)(H,34,41)(H,35,36)(H,38,39)/t22-,23?/m0/s1
InChIKeyODIYGWZJSYHWNW-NQCNTLBGSA-N
MW588.57 g/mol
LogP3.31
Rot. Bonds12

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

2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid (PubChem CID 54144420) has the molecular formula C30H28N4O9 and a molecular weight of 588.57 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]butanedioic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid
PubChem CID54144420
Molecular FormulaC30H28N4O9
Molecular Weight588.57 g/mol
Exact Mass588.19
IUPAC Name2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid
SMILESCc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2nc(NC(CC(=O)O)C(=O)O)oc(=O)c12
InChIInChI=1S/C30H28N4O9/c1-17-12-20(14-21-25(17)28(40)43-29(32-21)33-23(27(38)39)15-24(35)36)31-26(37)22(13-18-8-4-2-5-9-18)34-30(41)42-16-19-10-6-3-7-11-19/h2-12,14,22-23H,13,15-16H2,1H3,(H,31,37)(H,32,33)(H,34,41)(H,35,36)(H,38,39)/t22-,23?/m0/s1
InChIKeyODIYGWZJSYHWNW-NQCNTLBGSA-N
XLogP3.31
TPSA197.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.57
LogP ≤ 53.31
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]pentanedioic acid
CID 54313047
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
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
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid
CID 102432306
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
(2S)-3-oxo-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 102188750
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216

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]butanedioic acid?
The IUPAC name of 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid (CID 54144420) is 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic 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]butanedioic acid?
The canonical SMILES for 2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid is Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2nc(NC(CC(=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]butanedioic acid?
The InChIKey is ODIYGWZJSYHWNW-NQCNTLBGSA-N. The full InChI is InChI=1S/C30H28N4O9/c1-17-12-20(14-21-25(17)28(40)43-29(32-21)33-23(27(38)39)15-24(35)36)31-26(37)22(13-18-8-4-2-5-9-18)34-30(41)42-16-19-10-6-3-7-11-19/h2-12,14,22-23H,13,15-16H2,1H3,(H,31,37)(H,32,33)(H,34,41)(H,35,36)(H,38,39)/t22-,23?/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]butanedioic acid?
2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid has a molecular weight of 588.57 g/mol, XLogP of 3.31, 12 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]butanedioic acid is sourced from PubChem (CID 54144420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).