(4S)-4-(benzylamino)pent-2-enoic acid

C12H15NO2 — CID 70864574

IUPAC(4S)-4-(benzylamino)pent-2-enoic acid
SMILESC[C@@H](C=CC(=O)O)NCc1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(7-8-12(14)15)13-9-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyNGPHEYDAZCRMIL-JTQLQIEISA-N
MW205.26 g/mol
LogP1.81
Rot. Bonds5

About (4S)-4-(benzylamino)pent-2-enoic acid

(4S)-4-(benzylamino)pent-2-enoic acid (PubChem CID 70864574) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (4S)-4-(benzylamino)pent-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-(benzylamino)pent-2-enoic acid
PubChem CID70864574
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(4S)-4-(benzylamino)pent-2-enoic acid
SMILESC[C@@H](C=CC(=O)O)NCc1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(7-8-12(14)15)13-9-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyNGPHEYDAZCRMIL-JTQLQIEISA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.81
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

(4R)-4-(benzylamino)pent-2-enoic acid
CID 70864583
[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate
CID 100926536
N-benzylpent-3-en-2-amine
CID 71339896
4-methyl-6-phenylhex-2-enoic acid
CID 70467961
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine
CID 171506749
2-(benzylamino)-2-(propan-2-ylamino)acetaldehyde
CID 134382885
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
CID 11021223
2-(benzylamino)-N,N-diethylpropanamide
CID 43112479
(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(3R,4R)-3-(benzylamino)-4-hydroxypentanoic acid
CID 141366612

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(benzylamino)pent-2-enoic acid?
The IUPAC name of (4S)-4-(benzylamino)pent-2-enoic acid (CID 70864574) is (4S)-4-(benzylamino)pent-2-enoic acid.
What is the SMILES notation for (4S)-4-(benzylamino)pent-2-enoic acid?
The canonical SMILES for (4S)-4-(benzylamino)pent-2-enoic acid is C[C@@H](C=CC(=O)O)NCc1ccccc1.
What is the InChIKey of (4S)-4-(benzylamino)pent-2-enoic acid?
The InChIKey is NGPHEYDAZCRMIL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO2/c1-10(7-8-12(14)15)13-9-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (4S)-4-(benzylamino)pent-2-enoic acid?
(4S)-4-(benzylamino)pent-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(benzylamino)pent-2-enoic acid is sourced from PubChem (CID 70864574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).