2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

C11H22N2O3S — CID 61158846

IUPAC2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)[C@@H](N)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-MGURRDGZSA-N
MW262.38 g/mol
LogP0.68
Rot. Bonds8

About 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 61158846) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID61158846
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC Name2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)[C@@H](N)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-MGURRDGZSA-N
XLogP0.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 39260809
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 19997131
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 19997450
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18222868
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18311688
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19998708
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19998408
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 19997460
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19998368
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19998518
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19997909
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145456965

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (CID 61158846) is 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)[C@@H](N)CCSC)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is OGGRSJFVXREKOR-MGURRDGZSA-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 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 262.38 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61158846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).