(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid

C18H16ClFN2O5 — CID 20714661

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(C(=O)NC[C@H](NC(=O)c2c(F)cccc2Cl)C(=O)O)c1
InChIInChI=1S/C18H16ClFN2O5/c1-27-11-5-2-4-10(8-11)16(23)21-9-14(18(25)26)22-17(24)15-12(19)6-3-7-13(15)20/h2-8,14H,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyWNJKJKWQYKLHAP-AWEZNQCLSA-N
MW394.79 g/mol
LogP2.10
Rot. Bonds7

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid (PubChem CID 20714661) has the molecular formula C18H16ClFN2O5 and a molecular weight of 394.79 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid
PubChem CID20714661
Molecular FormulaC18H16ClFN2O5
Molecular Weight394.79 g/mol
Exact Mass394.07
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(C(=O)NC[C@H](NC(=O)c2c(F)cccc2Cl)C(=O)O)c1
InChIInChI=1S/C18H16ClFN2O5/c1-27-11-5-2-4-10(8-11)16(23)21-9-14(18(25)26)22-17(24)15-12(19)6-3-7-13(15)20/h2-8,14H,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyWNJKJKWQYKLHAP-AWEZNQCLSA-N
XLogP2.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid with MolForge

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Related Compounds

2-chloro-6-fluoro-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 2933867
(S)-3-(4-Allylcarbamoyloxy-phenyl)-2-(2-chloro-benzoylamino)-propionic acid
CID 9801270
(S)-2-(2-Chloro-benzoylamino)-3-(4-cyclohexylcarbamoyloxy-phenyl)-propionic acid
CID 9803540
(S)-2-(2-Chloro-benzoylamino)-3-(4-propylcarbamoyloxy-phenyl)-propionic acid
CID 9822539
(S)-2-(2-Chloro-benzoylamino)-3-(4-phenethylcarbamoyloxy-phenyl)-propionic acid
CID 9912398
N-(2-Chlorobenzoyl)-4-(2-methoxyphenyl)-L-phenylalanine
CID 44330660
N-(2-Chlorobenzoyl)-4-(2-methoxyphenyl)-L-phenylalanine
CID 44330660
4-{[2-[(2-Chlorobenzoyl)amino]-3-(4-methoxyphenyl)acryloyl]amino}butanoic acid
CID 2278811
2-(3-chlorophenoxy)ethyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2460325
2-(3-chlorophenoxy)ethyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2460325
2-chloro-N-[2-keto-2-[[2-(2-methoxyphenyl)-2-pyrrolidino-ethyl]amino]ethyl]benzamide
CID 25161878
2-chloro-N-[2-keto-2-[[2-(2-methoxyphenyl)-2-pyrrolidino-ethyl]amino]ethyl]benzamide
CID 25161878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid (CID 20714661) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid is COc1cccc(C(=O)NC[C@H](NC(=O)c2c(F)cccc2Cl)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid?
The InChIKey is WNJKJKWQYKLHAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16ClFN2O5/c1-27-11-5-2-4-10(8-11)16(23)21-9-14(18(25)26)22-17(24)15-12(19)6-3-7-13(15)20/h2-8,14H,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid has a molecular weight of 394.79 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 20714661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).