3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid

C15H15NO3 — CID 112734983

IUPAC3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid
SMILESO=C(C#Cc1ccccc1)NC(CC1CC1)C(=O)O
InChIInChI=1S/C15H15NO3/c17-14(9-8-11-4-2-1-3-5-11)16-13(15(18)19)10-12-6-7-12/h1-5,12-13H,6-7,10H2,(H,16,17)(H,18,19)
InChIKeyPANAIAQPWSOFAB-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.41
Rot. Bonds4

About 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid

3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid (PubChem CID 112734983) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid
PubChem CID112734983
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid
SMILESO=C(C#Cc1ccccc1)NC(CC1CC1)C(=O)O
InChIInChI=1S/C15H15NO3/c17-14(9-8-11-4-2-1-3-5-11)16-13(15(18)19)10-12-6-7-12/h1-5,12-13H,6-7,10H2,(H,16,17)(H,18,19)
InChIKeyPANAIAQPWSOFAB-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
3-cyclopropyl-2-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propanoic acid
CID 120535828
3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid
CID 24705189
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 112734855
3-cyclopropyl-2-[(3-hydroxypyridine-2-carbonyl)amino]propanoic acid
CID 112734988
3-cyclopropyl-2-[(2-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 113354364
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
3-cyclopropyl-2-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 120689540
N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]-3-phenylprop-2-ynamide
CID 97011203
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid (CID 112734983) is 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid is O=C(C#Cc1ccccc1)NC(CC1CC1)C(=O)O.
What is the InChIKey of 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid?
The InChIKey is PANAIAQPWSOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-14(9-8-11-4-2-1-3-5-11)16-13(15(18)19)10-12-6-7-12/h1-5,12-13H,6-7,10H2,(H,16,17)(H,18,19).
What are the key properties of 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid?
3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-(3-phenylprop-2-ynoylamino)propanoic acid is sourced from PubChem (CID 112734983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).