(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid

C12H14Cl2N2O4 — CID 104965717

IUPAC(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(Cl)c(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-5-3-4-7(13)10(8(5)14)16-12(20)15-9(6(2)17)11(18)19/h3-4,6,9,17H,1-2H3,(H,18,19)(H2,15,16,20)/t6-,9+/m1/s1
InChIKeyVJJZLOACERUZCZ-MUWHJKNJSA-N
MW321.16 g/mol
LogP2.26
Rot. Bonds4

About (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104965717) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104965717
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(Cl)c(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-5-3-4-7(13)10(8(5)14)16-12(20)15-9(6(2)17)11(18)19/h3-4,6,9,17H,1-2H3,(H,18,19)(H2,15,16,20)/t6-,9+/m1/s1
InChIKeyVJJZLOACERUZCZ-MUWHJKNJSA-N
XLogP2.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 114260735
4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072588
(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965677
(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965774
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
N-(2,6-dichloro-3-methylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705546
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 104965717) is (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid is Cc1ccc(Cl)c(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1Cl.
What is the InChIKey of (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is VJJZLOACERUZCZ-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-5-3-4-7(13)10(8(5)14)16-12(20)15-9(6(2)17)11(18)19/h3-4,6,9,17H,1-2H3,(H,18,19)(H2,15,16,20)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 321.16 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).