(2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide

C11H24N2O2S — CID 103950558

IUPAC(2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)NCCSCCCO
InChIInChI=1S/C11H24N2O2S/c1-3-9(2)10(12)11(15)13-5-8-16-7-4-6-14/h9-10,14H,3-8,12H2,1-2H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyJKMILMWVTXXZFD-UWVGGRQHSA-N
MW248.39 g/mol
LogP0.59
Rot. Bonds9

About (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide

(2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide (PubChem CID 103950558) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
PubChem CID103950558
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name(2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)NCCSCCCO
InChIInChI=1S/C11H24N2O2S/c1-3-9(2)10(12)11(15)13-5-8-16-7-4-6-14/h9-10,14H,3-8,12H2,1-2H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyJKMILMWVTXXZFD-UWVGGRQHSA-N
XLogP0.59
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbutanamide
CID 106310842
(2S)-2-amino-N-(4-hydroxybutyl)-3-methylpentanamide
CID 87554780
2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
CID 103800836
(2S)-2-amino-3-methyl-N-(2-methylsulfanylethyl)pentanamide
CID 63958849
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304
(2S,3S)-2-amino-3-methyl-N-(2-prop-2-enylsulfanylethyl)pentanamide
CID 103833010
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]pentanamide
CID 103950544
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide
CID 103950547
(2S)-2-amino-3-methyl-N-pentylpentanamide
CID 22690936
(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974
(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175335

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide (CID 103950558) is (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)NCCSCCCO.
What is the InChIKey of (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide?
The InChIKey is JKMILMWVTXXZFD-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-3-9(2)10(12)11(15)13-5-8-16-7-4-6-14/h9-10,14H,3-8,12H2,1-2H3,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide?
(2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide has a molecular weight of 248.39 g/mol, XLogP of 0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide is sourced from PubChem (CID 103950558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).