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

C17H32N4O6S — CID 18489788

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(CCSC)NC(=O)CN)C(C)O)C(=O)O
InChIInChI=1S/C17H32N4O6S/c1-5-9(2)13(17(26)27)20-16(25)14(10(3)22)21-15(24)11(6-7-28-4)19-12(23)8-18/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)
InChIKeyGVULNVDXEWCGOI-UHFFFAOYSA-N
MW420.53 g/mol
LogP-1.34
Rot. Bonds13

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

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18489788) has the molecular formula C17H32N4O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID18489788
Molecular FormulaC17H32N4O6S
Molecular Weight420.53 g/mol
Exact Mass420.20
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(CCSC)NC(=O)CN)C(C)O)C(=O)O
InChIInChI=1S/C17H32N4O6S/c1-5-9(2)13(17(26)27)20-16(25)14(10(3)22)21-15(24)11(6-7-28-4)19-12(23)8-18/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)
InChIKeyGVULNVDXEWCGOI-UHFFFAOYSA-N
XLogP-1.34
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18489548
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18489508
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18489782
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 18489783
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18490892
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18489641
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18307379
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 145455674
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18491264
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237534
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18491145
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18298052

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 18489788) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(CCSC)NC(=O)CN)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is GVULNVDXEWCGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6S/c1-5-9(2)13(17(26)27)20-16(25)14(10(3)22)21-15(24)11(6-7-28-4)19-12(23)8-18/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 420.53 g/mol, XLogP of -1.34, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18489788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).