(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid

C13H16BrFN2O3 — CID 61194242

IUPAC(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-5-4-8(15)6-9(10)14/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7-,11-/m0/s1
InChIKeyDEIDPBXJWXBTHP-CPCISQLKSA-N
MW347.18 g/mol
LogP3.21
Rot. Bonds5

About (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid

(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61194242) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61194242
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-5-4-8(15)6-9(10)14/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7-,11-/m0/s1
InChIKeyDEIDPBXJWXBTHP-CPCISQLKSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
CID 78967831
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
N-(2-bromo-4-fluorophenyl)propanamide
CID 28938564
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid (CID 61194242) is (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Nc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is DEIDPBXJWXBTHP-CPCISQLKSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-5-4-8(15)6-9(10)14/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61194242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).