(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid

C14H12ClN3O3 — CID 94182414

IUPAC(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cnccn1)c1ccccc1Cl
InChIInChI=1S/C14H12ClN3O3/c15-10-4-2-1-3-9(10)11(7-13(19)20)18-14(21)12-8-16-5-6-17-12/h1-6,8,11H,7H2,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyOGNBARHGQVMGGX-NSHDSACASA-N
MW305.72 g/mol
LogP2.08
Rot. Bonds5

About (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid

(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid (PubChem CID 94182414) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
PubChem CID94182414
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cnccn1)c1ccccc1Cl
InChIInChI=1S/C14H12ClN3O3/c15-10-4-2-1-3-9(10)11(7-13(19)20)18-14(21)12-8-16-5-6-17-12/h1-6,8,11H,7H2,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyOGNBARHGQVMGGX-NSHDSACASA-N
XLogP2.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 119210009
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 95770938
(2S)-2-(pyrazine-2-carbonylamino)butanedioic acid
CID 112733139
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]pyrazine-2-carboxamide
CID 30524608
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
3-(2-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 90093433
(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
CID 176730473
methyl (3R)-3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoate
CID 27700837
3-(2-chlorophenyl)-3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
CID 51078597

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid (CID 94182414) is (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)c1cnccn1)c1ccccc1Cl.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid?
The InChIKey is OGNBARHGQVMGGX-NSHDSACASA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-10-4-2-1-3-9(10)11(7-13(19)20)18-14(21)12-8-16-5-6-17-12/h1-6,8,11H,7H2,(H,18,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid?
(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid has a molecular weight of 305.72 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 94182414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).