(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid

C13H17NO2 — CID 95959100

IUPAC(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid
SMILESC=CCN[C@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-8-14-12(10-13(15)16)9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2,(H,15,16)/t12-/m0/s1
InChIKeyCTKOTKUXYDYATN-LBPRGKRZSA-N
MW219.28 g/mol
LogP1.85
Rot. Bonds7

About (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid

(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid (PubChem CID 95959100) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid
PubChem CID95959100
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid
SMILESC=CCN[C@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-8-14-12(10-13(15)16)9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2,(H,15,16)/t12-/m0/s1
InChIKeyCTKOTKUXYDYATN-LBPRGKRZSA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82350432
(2S)-1-phenyl-N-prop-2-enylpropan-2-amine
CID 101179457
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
(3R)-3-(benzylamino)-4-(4-fluorophenyl)butanoic acid
CID 69228674
prop-2-enyl 3-(butylamino)-4-phenylbutanoate
CID 23244441
(3R)-3-benzylpent-4-enoic acid
CID 124641906
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpent-4-enamide
CID 10857796
N-(1-phenylpropan-2-yl)-2-(prop-2-enylamino)acetamide
CID 79278946
N,N'-bis(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4070898
4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]pent-4-enoic acid
CID 90334439

Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid (CID 95959100) is (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid is C=CCN[C@H](CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid?
The InChIKey is CTKOTKUXYDYATN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-8-14-12(10-13(15)16)9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid?
(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 95959100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).