(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid

C20H22ClNO4 — CID 1263720

IUPAC(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc([C@@H](CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKeySDBGZTAIXGRTER-GOSISDBHSA-N
MW375.85 g/mol
LogP4.00
Rot. Bonds8

About (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid

(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 1263720) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID1263720
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc([C@@H](CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKeySDBGZTAIXGRTER-GOSISDBHSA-N
XLogP4.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3927464
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl 3-(4-chlorophenyl)-3-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]propanoate
CID 55436102
3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 4042816
(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
CID 7045114
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
2-(4-chlorophenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82160569
2-(4-chlorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567050
2-(4-chlorophenyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 50874755
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid (CID 1263720) is (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1ccc([C@@H](CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is SDBGZTAIXGRTER-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1.
What are the key properties of (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 375.85 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 1263720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).