(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid

C29H34N2O7 — CID 70258797

IUPAC(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
SMILESCOc1ccc2cc(C[C@H](NC(=O)N(CC(C)C)C[C@H](O)C(=O)OCc3ccccc3)C(=O)O)ccc2c1
InChIInChI=1S/C29H34N2O7/c1-19(2)16-31(17-26(32)28(35)38-18-20-7-5-4-6-8-20)29(36)30-25(27(33)34)14-21-9-10-23-15-24(37-3)12-11-22(23)13-21/h4-13,15,19,25-26,32H,14,16-18H2,1-3H3,(H,30,36)(H,33,34)/t25-,26-/m0/s1
InChIKeyGTBQUTDOTWMHKM-UIOOFZCWSA-N
MW522.60 g/mol
LogP3.62
Rot. Bonds12

About (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid

(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid (PubChem CID 70258797) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
PubChem CID70258797
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
SMILESCOc1ccc2cc(C[C@H](NC(=O)N(CC(C)C)C[C@H](O)C(=O)OCc3ccccc3)C(=O)O)ccc2c1
InChIInChI=1S/C29H34N2O7/c1-19(2)16-31(17-26(32)28(35)38-18-20-7-5-4-6-8-20)29(36)30-25(27(33)34)14-21-9-10-23-15-24(37-3)12-11-22(23)13-21/h4-13,15,19,25-26,32H,14,16-18H2,1-3H3,(H,30,36)(H,33,34)/t25-,26-/m0/s1
InChIKeyGTBQUTDOTWMHKM-UIOOFZCWSA-N
XLogP3.62
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 70259809
(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-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716252
(2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393236
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847
benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 91076699
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-propan-2-ylcarbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70255751
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 70259214
benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid (CID 70258797) is (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid is COc1ccc2cc(C[C@H](NC(=O)N(CC(C)C)C[C@H](O)C(=O)OCc3ccccc3)C(=O)O)ccc2c1.
What is the InChIKey of (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid?
The InChIKey is GTBQUTDOTWMHKM-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-19(2)16-31(17-26(32)28(35)38-18-20-7-5-4-6-8-20)29(36)30-25(27(33)34)14-21-9-10-23-15-24(37-3)12-11-22(23)13-21/h4-13,15,19,25-26,32H,14,16-18H2,1-3H3,(H,30,36)(H,33,34)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid?
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid has a molecular weight of 522.60 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 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-(6-methoxynaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 70258797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).