(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate

C11H22N2O3S — CID 7010535

IUPAC(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-]
InChIInChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyOGGRSJFVXREKOR-CIUDSAMLSA-N
MW262.37 g/mol
LogP-1.37
Rot. Bonds8

About (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate

(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate (PubChem CID 7010535) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate
PubChem CID7010535
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-]
InChIInChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyOGGRSJFVXREKOR-CIUDSAMLSA-N
XLogP-1.37
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

2-(2-hydroxypropanoylamino)-3-methylpentanoate
CID 156738738
(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
CID 122198223
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 61158846
(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 39260809
(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 36688527
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18222868
(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
CID 86308194
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18222856
(2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-5-oxopentanoate
CID 7009566
2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 7019094
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 19997450

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate (CID 7010535) is (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate?
The InChIKey is OGGRSJFVXREKOR-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate?
(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate has a molecular weight of 262.37 g/mol, XLogP of -1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 7010535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).