methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate

C9H19NO3S — CID 10376224

IUPACmethyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate
SMILESCOC(=O)[C@@](C)(N)CCCSCCO
InChIInChI=1S/C9H19NO3S/c1-9(10,8(12)13-2)4-3-6-14-7-5-11/h11H,3-7,10H2,1-2H3/t9-/m0/s1
InChIKeyCXPJBVDMIARCQP-VIFPVBQESA-N
MW221.32 g/mol
LogP0.38
Rot. Bonds7

About methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate

methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate (PubChem CID 10376224) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate
PubChem CID10376224
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Namemethyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate
SMILESCOC(=O)[C@@](C)(N)CCCSCCO
InChIInChI=1S/C9H19NO3S/c1-9(10,8(12)13-2)4-3-6-14-7-5-11/h11H,3-7,10H2,1-2H3/t9-/m0/s1
InChIKeyCXPJBVDMIARCQP-VIFPVBQESA-N
XLogP0.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Hydroxyethyl)-thioethyl-valine
CID 155294647
(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid
CID 87966221
methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate
CID 11819881
Methyl 3-aminothiane-3-carboxylate
CID 15524435
Methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
Ethyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261506
Methyl 2-amino-5-butylsulfanyl-2-methylpentanoate
CID 61929285
Ethyl 2-amino-5-butylsulfanyl-2-methylpentanoate
CID 61929286
Methyl 2-amino-2-methyl-6-(2-methylpropylsulfanyl)hexanoate
CID 61929310
Ethyl 2-amino-2-methyl-6-(2-methylpropylsulfanyl)hexanoate
CID 61929508
2-Amino-2-methyl-5-(2-methylpropylsulfanyl)pentanoic acid
CID 61930509
2-Amino-5-butylsulfanyl-2-methylpentanoic acid
CID 61930702

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate?
The IUPAC name of methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate (CID 10376224) is methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate is COC(=O)[C@@](C)(N)CCCSCCO.
What is the InChIKey of methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate?
The InChIKey is CXPJBVDMIARCQP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(10,8(12)13-2)4-3-6-14-7-5-11/h11H,3-7,10H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate?
methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate has a molecular weight of 221.32 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate is sourced from PubChem (CID 10376224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).