(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid

C12H14BrClN2O4 — CID 107828915

IUPAC(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@H](CCO)C(=O)O)cc1Cl
InChIInChI=1S/C12H14BrClN2O4/c1-6-4-7(13)10(5-8(6)14)16-12(20)15-9(2-3-17)11(18)19/h4-5,9,17H,2-3H2,1H3,(H,18,19)(H2,15,16,20)/t9-/m1/s1
InChIKeyYITDWNREUYXCPO-SECBINFHSA-N
MW365.61 g/mol
LogP2.37
Rot. Bonds5

About (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid

(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107828915) has the molecular formula C12H14BrClN2O4 and a molecular weight of 365.61 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107828915
Molecular FormulaC12H14BrClN2O4
Molecular Weight365.61 g/mol
Exact Mass363.98
IUPAC Name(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@H](CCO)C(=O)O)cc1Cl
InChIInChI=1S/C12H14BrClN2O4/c1-6-4-7(13)10(5-8(6)14)16-12(20)15-9(2-3-17)11(18)19/h4-5,9,17H,2-3H2,1H3,(H,18,19)(H2,15,16,20)/t9-/m1/s1
InChIKeyYITDWNREUYXCPO-SECBINFHSA-N
XLogP2.37
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
(2R)-2-[(2-bromo-5-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828516
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61243704
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 104724720
(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 107146519
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 103480767
(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825780
(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104727737

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107828915) is (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid is Cc1cc(Br)c(NC(=O)N[C@H](CCO)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is YITDWNREUYXCPO-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrClN2O4/c1-6-4-7(13)10(5-8(6)14)16-12(20)15-9(2-3-17)11(18)19/h4-5,9,17H,2-3H2,1H3,(H,18,19)(H2,15,16,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 365.61 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107828915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).