2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C11H22N2O3S — CID 61173943

IUPAC2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)[C@H](N)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-7(2)9(12)10(14)13-8(11(15)16)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7?,8?,9-/m0/s1
InChIKeyTUYOFUHICRWDGA-HACHORDNSA-N
MW262.37 g/mol
LogP0.68
Rot. Bonds8

About 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61173943) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61173943
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)[C@H](N)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-7(2)9(12)10(14)13-8(11(15)16)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7?,8?,9-/m0/s1
InChIKeyTUYOFUHICRWDGA-HACHORDNSA-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 ≤ 500262.37
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456224
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221892
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221970
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18295395
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18296449
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 145456222
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18500696
4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18221828
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296409
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18295650
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22702071
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18502394

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 61173943) is 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)[C@H](N)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is TUYOFUHICRWDGA-HACHORDNSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-7(2)9(12)10(14)13-8(11(15)16)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-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 262.37 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-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61173943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).