(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid

C15H19ClN2O6S — CID 119244235

IUPAC(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H19ClN2O6S/c1-9(15(21)22)17-14(20)12(7-8-25(2,23)24)18-13(19)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,12?/m1/s1
InChIKeyYFBGXJQCAABYJN-PKEIRNPWSA-N
MW390.85 g/mol
LogP0.46
Rot. Bonds8

About (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid

(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid (PubChem CID 119244235) has the molecular formula C15H19ClN2O6S and a molecular weight of 390.85 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
PubChem CID119244235
Molecular FormulaC15H19ClN2O6S
Molecular Weight390.85 g/mol
Exact Mass390.07
IUPAC Name(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H19ClN2O6S/c1-9(15(21)22)17-14(20)12(7-8-25(2,23)24)18-13(19)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,12?/m1/s1
InChIKeyYFBGXJQCAABYJN-PKEIRNPWSA-N
XLogP0.46
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 119504716
4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9210184
4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
CID 112817006
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 120505989
N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9366485
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid (CID 119244235) is (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid is C[C@@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid?
The InChIKey is YFBGXJQCAABYJN-PKEIRNPWSA-N. The full InChI is InChI=1S/C15H19ClN2O6S/c1-9(15(21)22)17-14(20)12(7-8-25(2,23)24)18-13(19)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,12?/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid?
(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid has a molecular weight of 390.85 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 119244235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).