(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid

C6H13NO2S — CID 87814836

IUPAC(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
SMILESCCC[C@@](N)(CS)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-2-3-6(7,4-10)5(8)9/h10H,2-4,7H2,1H3,(H,8,9)/t6-/m1/s1
InChIKeyJMNDLPJBUUPBPL-ZCFIWIBFSA-N
MW163.24 g/mol
LogP0.50
Rot. Bonds4

About (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid

(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid (PubChem CID 87814836) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
PubChem CID87814836
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
SMILESCCC[C@@](N)(CS)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-2-3-6(7,4-10)5(8)9/h10H,2-4,7H2,1H3,(H,8,9)/t6-/m1/s1
InChIKeyJMNDLPJBUUPBPL-ZCFIWIBFSA-N
XLogP0.50
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
CID 87481343
(2R)-2-amino-2-propylpent-4-enoic acid
CID 102284688
2-amino-2-benzylpentanoic acid
CID 24974249
2-amino-2-octadecylicosanoic acid
CID 18935913
3-amino-3-propylhexanoic acid
CID 64665150
2-amino-2-sulfanylbutanoic acid
CID 18369133
3-amino-3-ethyl-2-methylidenehexanoic acid
CID 174850804
2-amino-2-ethyl-4-hydroxybutanoic acid
CID 20523504
2-amino-2-sulfanylpentanoate
CID 20849030
(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid
CID 140987966
2-amino-2-propyl-3-sulfanylbutanedioic acid
CID 89375735
2-amino-2-(dimethylamino)pentanoic acid
CID 87316301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid?
The IUPAC name of (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid (CID 87814836) is (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid?
The canonical SMILES for (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid is CCC[C@@](N)(CS)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid?
The InChIKey is JMNDLPJBUUPBPL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-2-3-6(7,4-10)5(8)9/h10H,2-4,7H2,1H3,(H,8,9)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid?
(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(sulfanylmethyl)pentanoic acid is sourced from PubChem (CID 87814836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).