(2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C29H41N3O6 — CID 100987238

IUPAC(2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)N(CC[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H41N3O6/c1-20(2)32(17-16-21(3)30-28(36)38-29(4,5)6)27(35)31-25(26(33)34)18-22-12-14-24(15-13-22)37-19-23-10-8-7-9-11-23/h7-15,20-21,25H,16-19H2,1-6H3,(H,30,36)(H,31,35)(H,33,34)/t21-,25-/m0/s1
InChIKeyWPCWOFIKQPZWBQ-OFVILXPXSA-N
MW527.66 g/mol
LogP4.98
Rot. Bonds12

About (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 100987238) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID100987238
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Name(2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)N(CC[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H41N3O6/c1-20(2)32(17-16-21(3)30-28(36)38-29(4,5)6)27(35)31-25(26(33)34)18-22-12-14-24(15-13-22)37-19-23-10-8-7-9-11-23/h7-15,20-21,25H,16-19H2,1-6H3,(H,30,36)(H,31,35)(H,33,34)/t21-,25-/m0/s1
InChIKeyWPCWOFIKQPZWBQ-OFVILXPXSA-N
XLogP4.98
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118293648
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
(2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid
CID 95370557
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 100987238) is (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is CC(C)N(CC[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is WPCWOFIKQPZWBQ-OFVILXPXSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-20(2)32(17-16-21(3)30-28(36)38-29(4,5)6)27(35)31-25(26(33)34)18-22-12-14-24(15-13-22)37-19-23-10-8-7-9-11-23/h7-15,20-21,25H,16-19H2,1-6H3,(H,30,36)(H,31,35)(H,33,34)/t21-,25-/m0/s1.
What are the key properties of (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 527.66 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 100987238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).