(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid

C13H17NO2 — CID 124634030

IUPAC(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
SMILESC=C[C@@H](C)[C@@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h3-8,10,12,14H,1,9H2,2H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyCJEJKMNQJQDZLT-ZYHUDNBSSA-N
MW219.28 g/mol
LogP2.05
Rot. Bonds6

About (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid

(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid (PubChem CID 124634030) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
PubChem CID124634030
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
SMILESC=C[C@@H](C)[C@@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h3-8,10,12,14H,1,9H2,2H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyCJEJKMNQJQDZLT-ZYHUDNBSSA-N
XLogP2.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.05
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

(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid
CID 174279666
(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
CID 124634017
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid?
The IUPAC name of (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid (CID 124634030) is (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid.
What is the SMILES notation for (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid?
The canonical SMILES for (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid is C=C[C@@H](C)[C@@H](NCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid?
The InChIKey is CJEJKMNQJQDZLT-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h3-8,10,12,14H,1,9H2,2H3,(H,15,16)/t10-,12-/m1/s1.
What are the key properties of (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid?
(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid is sourced from PubChem (CID 124634030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).