2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid

C30H28F3N3O8 — CID 100993688

IUPAC2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)CN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H28F3N3O8/c1-43-28(41)24(15-19-7-13-23(14-8-19)34-29(42)44-18-20-5-3-2-4-6-20)35-25(37)16-36(17-26(38)39)27(40)21-9-11-22(12-10-21)30(31,32)33/h2-14,24H,15-18H2,1H3,(H,34,42)(H,35,37)(H,38,39)/t24-/m0/s1
InChIKeyNOCBZCUYTCFPCE-DEOSSOPVSA-N
MW615.56 g/mol
LogP3.88
Rot. Bonds12

About 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid

2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 100993688) has the molecular formula C30H28F3N3O8 and a molecular weight of 615.56 g/mol. Its IUPAC name is 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID100993688
Molecular FormulaC30H28F3N3O8
Molecular Weight615.56 g/mol
Exact Mass615.18
IUPAC Name2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)CN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H28F3N3O8/c1-43-28(41)24(15-19-7-13-23(14-8-19)34-29(42)44-18-20-5-3-2-4-6-20)35-25(37)16-36(17-26(38)39)27(40)21-9-11-22(12-10-21)30(31,32)33/h2-14,24H,15-18H2,1H3,(H,34,42)(H,35,37)(H,38,39)/t24-/m0/s1
InChIKeyNOCBZCUYTCFPCE-DEOSSOPVSA-N
XLogP3.88
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.56
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid with MolForge

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl N-(4-hydroxyphenyl)carbamate
CID 101044688
[1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 135306673
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10119867
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate
CID 90338257
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylcarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11756879

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid (CID 100993688) is 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid is COC(=O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)CN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is NOCBZCUYTCFPCE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28F3N3O8/c1-43-28(41)24(15-19-7-13-23(14-8-19)34-29(42)44-18-20-5-3-2-4-6-20)35-25(37)16-36(17-26(38)39)27(40)21-9-11-22(12-10-21)30(31,32)33/h2-14,24H,15-18H2,1H3,(H,34,42)(H,35,37)(H,38,39)/t24-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 615.56 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 100993688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).