(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid

C10H10ClFN2O3 — CID 939102

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H10ClFN2O3/c1-5(9(15)16)13-10(17)14-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1
InChIKeyHCGMTDJHDOAWAR-YFKPBYRVSA-N
MW260.65 g/mol
LogP2.07
Rot. Bonds3

About (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid

(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 939102) has the molecular formula C10H10ClFN2O3 and a molecular weight of 260.65 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID939102
Molecular FormulaC10H10ClFN2O3
Molecular Weight260.65 g/mol
Exact Mass260.04
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H10ClFN2O3/c1-5(9(15)16)13-10(17)14-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1
InChIKeyHCGMTDJHDOAWAR-YFKPBYRVSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.65
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid (CID 939102) is (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid is C[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is HCGMTDJHDOAWAR-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10ClFN2O3/c1-5(9(15)16)13-10(17)14-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid?
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 260.65 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 939102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).