(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate

C19H18ClN2O6- — CID 7300624

IUPAC(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)17(11-18(23)24)21-19(25)15-10-13(22(26)27)5-8-16(15)20/h3-8,10,17H,2,9,11H2,1H3,(H,21,25)(H,23,24)/p-1/t17-/m1/s1
InChIKeyBDNAUONLKXSDAH-QGZVFWFLSA-M
MW405.81 g/mol
LogP2.65
Rot. Bonds9

About (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate

(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (PubChem CID 7300624) has the molecular formula C19H18ClN2O6- and a molecular weight of 405.81 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
PubChem CID7300624
Molecular FormulaC19H18ClN2O6-
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)17(11-18(23)24)21-19(25)15-10-13(22(26)27)5-8-16(15)20/h3-8,10,17H,2,9,11H2,1H3,(H,21,25)(H,23,24)/p-1/t17-/m1/s1
InChIKeyBDNAUONLKXSDAH-QGZVFWFLSA-M
XLogP2.65
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686
(3R)-3-[(2-chloro-4-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300585
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300620
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338
(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298152
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The IUPAC name of (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (CID 7300624) is (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.
What is the SMILES notation for (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The canonical SMILES for (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is CCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The InChIKey is BDNAUONLKXSDAH-QGZVFWFLSA-M. The full InChI is InChI=1S/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)17(11-18(23)24)21-19(25)15-10-13(22(26)27)5-8-16(15)20/h3-8,10,17H,2,9,11H2,1H3,(H,21,25)(H,23,24)/p-1/t17-/m1/s1.
What are the key properties of (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate has a molecular weight of 405.81 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is sourced from PubChem (CID 7300624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).