(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H13BrCl2N2O3 — CID 107791986

IUPAC(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1ccc(Br)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H13BrCl2N2O3/c1-5(2)10(11(18)19)17-12(20)16-7-4-3-6(13)8(14)9(7)15/h3-5,10H,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeySKYXDMMLVVKZJC-SNVBAGLBSA-N
MW384.06 g/mol
LogP3.99
Rot. Bonds4

About (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid

(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107791986) has the molecular formula C12H13BrCl2N2O3 and a molecular weight of 384.06 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107791986
Molecular FormulaC12H13BrCl2N2O3
Molecular Weight384.06 g/mol
Exact Mass381.95
IUPAC Name(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1ccc(Br)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H13BrCl2N2O3/c1-5(2)10(11(18)19)17-12(20)16-7-4-3-6(13)8(14)9(7)15/h3-5,10H,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeySKYXDMMLVVKZJC-SNVBAGLBSA-N
XLogP3.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.06
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107792135
N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 22462548
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
N-(4-bromo-2,3-dichlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 114001833
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
propan-2-yl N-(4-bromo-2,3-dichlorophenyl)carbamate
CID 107788701

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 107791986) is (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Nc1ccc(Br)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is SKYXDMMLVVKZJC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrCl2N2O3/c1-5(2)10(11(18)19)17-12(20)16-7-4-3-6(13)8(14)9(7)15/h3-5,10H,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 384.06 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107791986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).