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

C11H13ClN2O4 — CID 61183463

IUPAC(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1c(Cl)cccc1NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H13ClN2O4/c1-6-7(12)3-2-4-8(6)13-11(18)14-9(5-15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyFUJDYIYCWGXPQG-VIFPVBQESA-N
MW272.69 g/mol
LogP1.22
Rot. Bonds4

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

(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 61183463) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID61183463
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1c(Cl)cccc1NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H13ClN2O4/c1-6-7(12)3-2-4-8(6)13-11(18)14-9(5-15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyFUJDYIYCWGXPQG-VIFPVBQESA-N
XLogP1.22
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
2-[(3-chloro-2-methylphenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62709327
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 107642413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 61183463) is (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid is Cc1c(Cl)cccc1NC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is FUJDYIYCWGXPQG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-6-7(12)3-2-4-8(6)13-11(18)14-9(5-15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 272.69 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61183463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).