(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid

C12H13ClN2O4 — CID 54991487

IUPAC(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CNC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O4/c1-7(12(18)19)15-10(16)6-14-11(17)8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t7-/m1/s1
InChIKeyDTRSLUCYZBXCLS-SSDOTTSWSA-N
MW284.70 g/mol
LogP0.66
Rot. Bonds5

About (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid

(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid (PubChem CID 54991487) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid
PubChem CID54991487
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CNC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O4/c1-7(12(18)19)15-10(16)6-14-11(17)8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t7-/m1/s1
InChIKeyDTRSLUCYZBXCLS-SSDOTTSWSA-N
XLogP0.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 61244023
3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104981708
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46654447
3-chloro-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]benzamide
CID 24537992
2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid
CID 120523616
3-chloro-N-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-oxoethyl]benzamide
CID 103802920
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 24637788
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
3-chloro-N-[2-[(3-hydroxy-2,2,4-trimethylpentyl)amino]-2-oxoethyl]benzamide
CID 109380818
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9164747
4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid
CID 43241156

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid (CID 54991487) is (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid is C[C@@H](NC(=O)CNC(=O)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid?
The InChIKey is DTRSLUCYZBXCLS-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-7(12(18)19)15-10(16)6-14-11(17)8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t7-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid?
(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid has a molecular weight of 284.70 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 54991487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).