(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid

C19H19ClN2O6 — CID 7300620

IUPAC(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)16(11-18(23)24)21-19(25)13-5-8-15(20)17(10-13)22(26)27/h3-8,10,16H,2,9,11H2,1H3,(H,21,25)(H,23,24)/t16-/m1/s1
InChIKeyIZANDHWUALMSLQ-MRXNPFEDSA-N
MW406.82 g/mol
LogP3.98
Rot. Bonds9

About (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid

(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid (PubChem CID 7300620) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
PubChem CID7300620
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)16(11-18(23)24)21-19(25)13-5-8-15(20)17(10-13)22(26)27/h3-8,10,16H,2,9,11H2,1H3,(H,21,25)(H,23,24)/t16-/m1/s1
InChIKeyIZANDHWUALMSLQ-MRXNPFEDSA-N
XLogP3.98
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 3985638
(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298152
(3R)-3-[(2-chloro-4-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300585
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7300624
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 7310436
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid (CID 7300620) is (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is IZANDHWUALMSLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)16(11-18(23)24)21-19(25)13-5-8-15(20)17(10-13)22(26)27/h3-8,10,16H,2,9,11H2,1H3,(H,21,25)(H,23,24)/t16-/m1/s1.
What are the key properties of (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 406.82 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 7300620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).