(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid

C11H11BrCl2N2O4 — CID 107825780

IUPAC(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1c(Cl)cc(Br)cc1Cl)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H11BrCl2N2O4/c12-5-3-6(13)9(7(14)4-5)16-11(20)15-8(1-2-17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyYXBURZVKOIAKBC-QMMMGPOBSA-N
MW386.03 g/mol
LogP2.71
Rot. Bonds5

About (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid

(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107825780) has the molecular formula C11H11BrCl2N2O4 and a molecular weight of 386.03 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107825780
Molecular FormulaC11H11BrCl2N2O4
Molecular Weight386.03 g/mol
Exact Mass383.93
IUPAC Name(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1c(Cl)cc(Br)cc1Cl)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H11BrCl2N2O4/c12-5-3-6(13)9(7(14)4-5)16-11(20)15-8(1-2-17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyYXBURZVKOIAKBC-QMMMGPOBSA-N
XLogP2.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.03
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 103480767
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107576465
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829586
(2R)-2-[(2-bromo-5-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828516
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005952
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107825780) is (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid is O=C(Nc1c(Cl)cc(Br)cc1Cl)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is YXBURZVKOIAKBC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrCl2N2O4/c12-5-3-6(13)9(7(14)4-5)16-11(20)15-8(1-2-17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 386.03 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107825780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).