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

C16H31N3O4S — CID 145456561

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C16H31N3O4S/c1-9(2)8-11(17)14(20)19-13(10(3)4)15(21)18-12(16(22)23)6-7-24-5/h9-13H,6-8,17H2,1-5H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12-,13-/m0/s1
InChIKeyQQXJROOJCMIHIV-AVGNSLFASA-N
MW361.51 g/mol
LogP0.82
Rot. Bonds11

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145456561) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145456561
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C16H31N3O4S/c1-9(2)8-11(17)14(20)19-13(10(3)4)15(21)18-12(16(22)23)6-7-24-5/h9-13H,6-8,17H2,1-5H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12-,13-/m0/s1
InChIKeyQQXJROOJCMIHIV-AVGNSLFASA-N
XLogP0.82
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18302189
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18299533
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18302063
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18223052
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 19998709
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300944
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18302179
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300664
3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22703715
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18310630
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743492
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 145456561) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QQXJROOJCMIHIV-AVGNSLFASA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-9(2)8-11(17)14(20)19-13(10(3)4)15(21)18-12(16(22)23)6-7-24-5/h9-13H,6-8,17H2,1-5H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 361.51 g/mol, XLogP of 0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145456561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).