(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid

C11H13ClN2O3 — CID 28508515

IUPAC(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1c(Cl)cccc1NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-6-8(12)4-3-5-9(6)14-11(17)13-7(2)10(15)16/h3-5,7H,1-2H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1
InChIKeyZCDFVNDVGSKMEQ-ZETCQYMHSA-N
MW256.69 g/mol
LogP2.24
Rot. Bonds3

About (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid

(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 28508515) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
PubChem CID28508515
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1c(Cl)cccc1NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-6-8(12)4-3-5-9(6)14-11(17)13-7(2)10(15)16/h3-5,7H,1-2H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1
InChIKeyZCDFVNDVGSKMEQ-ZETCQYMHSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2-[(3-chloro-2-methylphenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62709327
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
2-(benzhydrylamino)-N-(3-chloro-2-methylphenyl)propanamide
CID 55430532
(2S)-2-[(3-chloro-2-methylbenzoyl)amino]propanoic acid
CID 107095878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid (CID 28508515) is (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid is Cc1c(Cl)cccc1NC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is ZCDFVNDVGSKMEQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-6-8(12)4-3-5-9(6)14-11(17)13-7(2)10(15)16/h3-5,7H,1-2H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid?
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 256.69 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 28508515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).