(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid

C28H30N2O5 — CID 66986668

IUPAC(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccccc1)[C@@](C)(CN(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-27(2,3)35-26(34)30(24(31)21-14-8-5-9-15-21)28(4,25(32)33)20-29(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,20H2,1-4H3,(H,32,33)/t28-/m0/s1
InChIKeyKGUXBRUXOQZTBT-NDEPHWFRSA-N
MW474.56 g/mol
LogP5.75
Rot. Bonds7

About (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid

(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid (PubChem CID 66986668) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid
PubChem CID66986668
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccccc1)[C@@](C)(CN(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-27(2,3)35-26(34)30(24(31)21-14-8-5-9-15-21)28(4,25(32)33)20-29(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,20H2,1-4H3,(H,32,33)/t28-/m0/s1
InChIKeyKGUXBRUXOQZTBT-NDEPHWFRSA-N
XLogP5.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid
CID 69379085
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
tert-butyl N-benzoyl-N-(chloroamino)carbamate
CID 86607133
tert-butyl N-[benzoyl(benzyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030176
(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 90761368
methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate
CID 157153811
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
tert-butyl N-ethenyl-N-[2-(N-methylanilino)ethyl]carbamate
CID 15316571
(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 141159334
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
CID 67504972
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid?
The IUPAC name of (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid (CID 66986668) is (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid?
The canonical SMILES for (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid is CC(C)(C)OC(=O)N(C(=O)c1ccccc1)[C@@](C)(CN(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid?
The InChIKey is KGUXBRUXOQZTBT-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-27(2,3)35-26(34)30(24(31)21-14-8-5-9-15-21)28(4,25(32)33)20-29(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,20H2,1-4H3,(H,32,33)/t28-/m0/s1.
What are the key properties of (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid?
(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid is sourced from PubChem (CID 66986668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).