2-(benzylamino)-5-methylsulfanylpentanoic acid

C13H19NO2S — CID 103089278

IUPAC2-(benzylamino)-5-methylsulfanylpentanoic acid
SMILESCSCCCC(NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-17-9-5-8-12(13(15)16)14-10-11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,15,16)
InChIKeyOYEYNYKPRVSBFP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.37
Rot. Bonds8

About 2-(benzylamino)-5-methylsulfanylpentanoic acid

2-(benzylamino)-5-methylsulfanylpentanoic acid (PubChem CID 103089278) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(benzylamino)-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-5-methylsulfanylpentanoic acid
PubChem CID103089278
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(benzylamino)-5-methylsulfanylpentanoic acid
SMILESCSCCCC(NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-17-9-5-8-12(13(15)16)14-10-11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,15,16)
InChIKeyOYEYNYKPRVSBFP-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-(benzylamino)nonanoic acid
CID 54889620
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563028
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
CID 71501963
CID 71501963
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride
CID 146216460

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-methylsulfanylpentanoic acid?
The IUPAC name of 2-(benzylamino)-5-methylsulfanylpentanoic acid (CID 103089278) is 2-(benzylamino)-5-methylsulfanylpentanoic acid.
What is the SMILES notation for 2-(benzylamino)-5-methylsulfanylpentanoic acid?
The canonical SMILES for 2-(benzylamino)-5-methylsulfanylpentanoic acid is CSCCCC(NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylamino)-5-methylsulfanylpentanoic acid?
The InChIKey is OYEYNYKPRVSBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-17-9-5-8-12(13(15)16)14-10-11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,15,16).
What are the key properties of 2-(benzylamino)-5-methylsulfanylpentanoic acid?
2-(benzylamino)-5-methylsulfanylpentanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 103089278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).