(2S)-2-(N-ethylanilino)pent-4-enoic acid

C13H17NO2 — CID 67199848

IUPAC(2S)-2-(N-ethylanilino)pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(CC)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-8-12(13(15)16)14(4-2)11-9-6-5-7-10-11/h3,5-7,9-10,12H,1,4,8H2,2H3,(H,15,16)/t12-/m0/s1
InChIKeyMTQGJCXUKPROQU-LBPRGKRZSA-N
MW219.28 g/mol
LogP2.54
Rot. Bonds6

About (2S)-2-(N-ethylanilino)pent-4-enoic acid

(2S)-2-(N-ethylanilino)pent-4-enoic acid (PubChem CID 67199848) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S)-2-(N-ethylanilino)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-(N-ethylanilino)pent-4-enoic acid
PubChem CID67199848
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S)-2-(N-ethylanilino)pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(CC)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-8-12(13(15)16)14(4-2)11-9-6-5-7-10-11/h3,5-7,9-10,12H,1,4,8H2,2H3,(H,15,16)/t12-/m0/s1
InChIKeyMTQGJCXUKPROQU-LBPRGKRZSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(N,2-dimethylanilino)pent-4-enoic acid
CID 70010050
N-ethyl-N-pent-1-en-3-ylaniline
CID 141318240
(2R)-2-methyl-N,N-diphenylpent-4-enamide
CID 24809395
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
(2R,3S)-2-(N-ethylanilino)-3-methylhex-5-en-3-ol
CID 178185639
2-(N-ethyl-4-trimethylsilylanilino)butanoic acid
CID 59058633
ethyl 2-[bis(2-phenylethyl)amino]pent-4-enoate
CID 59052976
2-(N-ethylanilino)-2-(2-fluorophenyl)acetic acid
CID 84746440
2-(N-butylanilino)-3-sulfanylpropanoic acid
CID 57203359
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid
CID 100520434
2-(N-ethylanilino)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-ethylanilino)pent-4-enoic acid?
The IUPAC name of (2S)-2-(N-ethylanilino)pent-4-enoic acid (CID 67199848) is (2S)-2-(N-ethylanilino)pent-4-enoic acid.
What is the SMILES notation for (2S)-2-(N-ethylanilino)pent-4-enoic acid?
The canonical SMILES for (2S)-2-(N-ethylanilino)pent-4-enoic acid is C=CC[C@@H](C(=O)O)N(CC)c1ccccc1.
What is the InChIKey of (2S)-2-(N-ethylanilino)pent-4-enoic acid?
The InChIKey is MTQGJCXUKPROQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-12(13(15)16)14(4-2)11-9-6-5-7-10-11/h3,5-7,9-10,12H,1,4,8H2,2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(N-ethylanilino)pent-4-enoic acid?
(2S)-2-(N-ethylanilino)pent-4-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-ethylanilino)pent-4-enoic acid is sourced from PubChem (CID 67199848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).