3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid

C15H19NO3 — CID 74556730

IUPAC3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO3/c1-3-11(2)14(15(18)19)16-13(17)10-9-12-7-5-4-6-8-12/h4-11,14H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBPGPKDJPGZOWBR-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.32
Rot. Bonds6

About 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid

3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid (PubChem CID 74556730) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
PubChem CID74556730
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO3/c1-3-11(2)14(15(18)19)16-13(17)10-9-12-7-5-4-6-8-12/h4-11,14H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBPGPKDJPGZOWBR-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172040
(Z)-N-butan-2-yl-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enamide
CID 155297574
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid (CID 74556730) is 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid is CCC(C)C(NC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid?
The InChIKey is BPGPKDJPGZOWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-11(2)14(15(18)19)16-13(17)10-9-12-7-5-4-6-8-12/h4-11,14H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid?
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 74556730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).