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

C30H34N2O7 — CID 70255805

IUPAC(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
SMILESCC(C)CN(C[C@H](O)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C30H34N2O7/c1-20(2)17-32(18-27(34)29(37)39-19-22-6-4-3-5-7-22)30(38)31-26(28(35)36)16-21-8-10-23(11-9-21)24-12-14-25(33)15-13-24/h3-15,20,26-27,33-34H,16-19H2,1-2H3,(H,31,38)(H,35,36)/t26-,27-/m0/s1
InChIKeyNSIZPRFSHZAFJE-SVBPBHIXSA-N
MW534.61 g/mol
LogP3.83
Rot. Bonds12

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

(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid (PubChem CID 70255805) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
PubChem CID70255805
Molecular FormulaC30H34N2O7
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
SMILESCC(C)CN(C[C@H](O)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C30H34N2O7/c1-20(2)17-32(18-27(34)29(37)39-19-22-6-4-3-5-7-22)30(38)31-26(28(35)36)16-21-8-10-23(11-9-21)24-12-14-25(33)15-13-24/h3-15,20,26-27,33-34H,16-19H2,1-2H3,(H,31,38)(H,35,36)/t26-,27-/m0/s1
InChIKeyNSIZPRFSHZAFJE-SVBPBHIXSA-N
XLogP3.83
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(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-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847
(2S)-2-[[[(2S)-3-amino-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanamide
CID 70258750
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-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 70258202
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70255751
(2S)-2-[[[3-(2-methylpropoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70132470
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
tert-butyl 5-methyl-2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]hexanoate
CID 18393259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid (CID 70255805) is (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid is CC(C)CN(C[C@H](O)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid?
The InChIKey is NSIZPRFSHZAFJE-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-20(2)17-32(18-27(34)29(37)39-19-22-6-4-3-5-7-22)30(38)31-26(28(35)36)16-21-8-10-23(11-9-21)24-12-14-25(33)15-13-24/h3-15,20,26-27,33-34H,16-19H2,1-2H3,(H,31,38)(H,35,36)/t26-,27-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid?
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid has a molecular weight of 534.61 g/mol, XLogP of 3.83, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 70255805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).