(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid

C15H15N3O3 — CID 103804665

IUPAC(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
SMILESCn1nccc1/C=C/C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C15H15N3O3/c1-18-12(9-10-16-18)7-8-13(19)17-14(15(20)21)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,17,19)(H,20,21)/b8-7+/t14-/m0/s1
InChIKeyNESNKEAPDCGXBP-NPQIQWPPSA-N
MW285.30 g/mol
LogP1.38
Rot. Bonds5

About (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid

(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid (PubChem CID 103804665) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
PubChem CID103804665
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
SMILESCn1nccc1/C=C/C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C15H15N3O3/c1-18-12(9-10-16-18)7-8-13(19)17-14(15(20)21)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,17,19)(H,20,21)/b8-7+/t14-/m0/s1
InChIKeyNESNKEAPDCGXBP-NPQIQWPPSA-N
XLogP1.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid (CID 103804665) is (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid is Cn1nccc1/C=C/C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid?
The InChIKey is NESNKEAPDCGXBP-NPQIQWPPSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-18-12(9-10-16-18)7-8-13(19)17-14(15(20)21)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,17,19)(H,20,21)/b8-7+/t14-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid?
(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid has a molecular weight of 285.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 103804665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).