(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid

C14H19NO2 — CID 124634017

IUPAC(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
SMILESC=CC(C)(C)[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO2/c1-4-14(2,3)12(13(16)17)15-10-11-8-6-5-7-9-11/h4-9,12,15H,1,10H2,2-3H3,(H,16,17)/t12-/m1/s1
InChIKeyNJWSQDPXPZJCHF-GFCCVEGCSA-N
MW233.31 g/mol
LogP2.44
Rot. Bonds6

About (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid

(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid (PubChem CID 124634017) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
PubChem CID124634017
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
SMILESC=CC(C)(C)[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO2/c1-4-14(2,3)12(13(16)17)15-10-11-8-6-5-7-9-11/h4-9,12,15H,1,10H2,2-3H3,(H,16,17)/t12-/m1/s1
InChIKeyNJWSQDPXPZJCHF-GFCCVEGCSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.44
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

2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid
CID 129050680
(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
2-amino-2-(benzylamino)acetic acid
CID 142782950
N'-(4,4-dimethyl-1-phenylhex-5-en-3-yl)benzohydrazide
CID 101142591
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
2-(benzylamino)-1-(4-tert-butylphenyl)propan-1-one
CID 82100631
2-(benzylamino)-N,N-diethylpropanamide
CID 43112479
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
ethane;methyl 2-(benzylamino)propanoate
CID 91349755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid (CID 124634017) is (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid is C=CC(C)(C)[C@H](NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid?
The InChIKey is NJWSQDPXPZJCHF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-14(2,3)12(13(16)17)15-10-11-8-6-5-7-9-11/h4-9,12,15H,1,10H2,2-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid?
(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid is sourced from PubChem (CID 124634017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).