3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid

C16H17NO2 — CID 70562068

IUPAC3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)N[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C16H17NO2/c1-11(10-16(18)19)17-12(2)14-9-5-7-13-6-3-4-8-15(13)14/h3-10,12,17H,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyITXFNYWDPVLVET-LBPRGKRZSA-N
MW255.32 g/mol
LogP3.48
Rot. Bonds4

About 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid

3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid (PubChem CID 70562068) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid
PubChem CID70562068
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)N[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C16H17NO2/c1-11(10-16(18)19)17-12(2)14-9-5-7-13-6-3-4-8-15(13)14/h3-10,12,17H,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyITXFNYWDPVLVET-LBPRGKRZSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(1R)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid
CID 70562047
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
(1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate
CID 70564010
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-phenylprop-2-enamide
CID 15828773
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
1-methyl-1-[(1R)-1-naphthalen-1-ylethyl]-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 101424575
phenyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 102094307
2,2,2-trichloro-N-(1-naphthalen-1-ylethyl)acetamide
CID 14511505
5-hydroxy-N-(1-naphthalen-1-ylethyl)pentanamide
CID 79199719
2-bromo-3-methyl-N-(1-naphthalen-1-ylethyl)butanamide
CID 43346795

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid?
The IUPAC name of 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid (CID 70562068) is 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid.
What is the SMILES notation for 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid?
The canonical SMILES for 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid is CC(=CC(=O)O)N[C@@H](C)c1cccc2ccccc12.
What is the InChIKey of 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid?
The InChIKey is ITXFNYWDPVLVET-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11(10-16(18)19)17-12(2)14-9-5-7-13-6-3-4-8-15(13)14/h3-10,12,17H,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid?
3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid is sourced from PubChem (CID 70562068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).