(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid

C34H36N2O6 — CID 70258965

IUPAC(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
SMILESCC(C)CN(CC(O)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C34H36N2O6/c1-23(2)20-36(21-31(37)33(40)42-22-25-8-4-3-5-9-25)34(41)35-30(32(38)39)18-24-12-14-27(15-13-24)29-17-16-26-10-6-7-11-28(26)19-29/h3-17,19,23,30-31,37H,18,20-22H2,1-2H3,(H,35,41)(H,38,39)/t30-,31?/m0/s1
InChIKeySDXKRNNXTKZQDT-FSRLHOSWSA-N
MW568.67 g/mol
LogP5.27
Rot. Bonds12

About (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid

(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid (PubChem CID 70258965) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
PubChem CID70258965
Molecular FormulaC34H36N2O6
Molecular Weight568.67 g/mol
Exact Mass568.26
IUPAC Name(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
SMILESCC(C)CN(CC(O)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C34H36N2O6/c1-23(2)20-36(21-31(37)33(40)42-22-25-8-4-3-5-9-25)34(41)35-30(32(38)39)18-24-12-14-27(15-13-24)29-17-16-26-10-6-7-11-28(26)19-29/h3-17,19,23,30-31,37H,18,20-22H2,1-2H3,(H,35,41)(H,38,39)/t30-,31?/m0/s1
InChIKeySDXKRNNXTKZQDT-FSRLHOSWSA-N
XLogP5.27
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70255751
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
(2S)-2-[[[(2S)-3-amino-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanamide
CID 70258750
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 70258202
tert-butyl 5-methyl-2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]hexanoate
CID 18393259
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid (CID 70258965) is (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid is CC(C)CN(CC(O)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid?
The InChIKey is SDXKRNNXTKZQDT-FSRLHOSWSA-N. The full InChI is InChI=1S/C34H36N2O6/c1-23(2)20-36(21-31(37)33(40)42-22-25-8-4-3-5-9-25)34(41)35-30(32(38)39)18-24-12-14-27(15-13-24)29-17-16-26-10-6-7-11-28(26)19-29/h3-17,19,23,30-31,37H,18,20-22H2,1-2H3,(H,35,41)(H,38,39)/t30-,31?/m0/s1.
What are the key properties of (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid?
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid is sourced from PubChem (CID 70258965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).