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

C33H34N2O6 — CID 70255751

IUPAC(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
SMILESCC(C)N(CC(O)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C33H34N2O6/c1-22(2)35(20-30(36)32(39)41-21-24-8-4-3-5-9-24)33(40)34-29(31(37)38)18-23-12-14-26(15-13-23)28-17-16-25-10-6-7-11-27(25)19-28/h3-17,19,22,29-30,36H,18,20-21H2,1-2H3,(H,34,40)(H,37,38)/t29-,30?/m0/s1
InChIKeyJMXVVHZQCUKWFL-UFXYQILXSA-N
MW554.64 g/mol
LogP5.03
Rot. Bonds11

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

(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid (PubChem CID 70255751) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
PubChem CID70255751
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Name(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
SMILESCC(C)N(CC(O)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C33H34N2O6/c1-22(2)35(20-30(36)32(39)41-21-24-8-4-3-5-9-24)33(40)34-29(31(37)38)18-23-12-14-26(15-13-23)28-17-16-25-10-6-7-11-27(25)19-28/h3-17,19,22,29-30,36H,18,20-21H2,1-2H3,(H,34,40)(H,37,38)/t29-,30?/m0/s1
InChIKeyJMXVVHZQCUKWFL-UFXYQILXSA-N
XLogP5.03
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(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
benzyl (2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoate
CID 54235669
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 23446440
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid (CID 70255751) is (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid is CC(C)N(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)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid?
The InChIKey is JMXVVHZQCUKWFL-UFXYQILXSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-22(2)35(20-30(36)32(39)41-21-24-8-4-3-5-9-24)33(40)34-29(31(37)38)18-23-12-14-26(15-13-23)28-17-16-25-10-6-7-11-27(25)19-28/h3-17,19,22,29-30,36H,18,20-21H2,1-2H3,(H,34,40)(H,37,38)/t29-,30?/m0/s1.
What are the key properties of (2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid?
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid has a molecular weight of 554.64 g/mol, XLogP of 5.03, 11 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)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid is sourced from PubChem (CID 70255751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).