(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid

C12H21NO3S — CID 81451888

IUPAC(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1(C)CCCS1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-8(2)7-9(10(14)15)13-11(16)12(3)5-4-6-17-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-,12?/m0/s1
InChIKeyNPENVEFKNHFBRV-QHGLUPRGSA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds5

About (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid

(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid (PubChem CID 81451888) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
PubChem CID81451888
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1(C)CCCS1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-8(2)7-9(10(14)15)13-11(16)12(3)5-4-6-17-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-,12?/m0/s1
InChIKeyNPENVEFKNHFBRV-QHGLUPRGSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid
CID 81455302
N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide
CID 114310686
2-[(1-aminocyclopentanecarbonyl)amino]-4-methylpentanoic acid
CID 61157147
(2R)-4-methyl-2-[[1-(2-methylpropyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 119363910
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylthiolane-2-carboxamide
CID 81452680
2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81451719
N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide
CID 104981247
N-(2-amino-1-cyclopropylethyl)-2-methylthiolane-2-carboxamide
CID 81451265
(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
CID 115439404
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
CID 103773704
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide
CID 106356215
N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide
CID 106184031

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid (CID 81451888) is (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)C1(C)CCCS1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid?
The InChIKey is NPENVEFKNHFBRV-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-8(2)7-9(10(14)15)13-11(16)12(3)5-4-6-17-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-,12?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 81451888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).