(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid

C10H10BrFN2O3 — CID 78967831

IUPAC(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C10H10BrFN2O3/c1-5(9(15)16)13-10(17)14-8-3-2-6(12)4-7(8)11/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1
InChIKeyROAMBTOTJNTOKA-YFKPBYRVSA-N
MW305.10 g/mol
LogP2.18
Rot. Bonds3

About (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid

(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 78967831) has the molecular formula C10H10BrFN2O3 and a molecular weight of 305.10 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID78967831
Molecular FormulaC10H10BrFN2O3
Molecular Weight305.10 g/mol
Exact Mass303.99
IUPAC Name(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C10H10BrFN2O3/c1-5(9(15)16)13-10(17)14-8-3-2-6(12)4-7(8)11/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1
InChIKeyROAMBTOTJNTOKA-YFKPBYRVSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
N-[(2-bromo-4-fluorophenyl)carbamoyl]-2-chloropropanamide
CID 43146418
2-[(2-bromo-4-fluorobenzoyl)amino]propanoic acid
CID 16778204
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
3-amino-N-(2-bromo-4-fluorophenyl)-2-methylpropanamide
CID 62670318
N-(2-bromo-4-fluorophenyl)propanamide
CID 28938564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid (CID 78967831) is (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid is C[C@H](NC(=O)Nc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is ROAMBTOTJNTOKA-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10BrFN2O3/c1-5(9(15)16)13-10(17)14-8-3-2-6(12)4-7(8)11/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid?
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 305.10 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 78967831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).