2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

C15H28N4O6 — CID 18488301

IUPAC2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C15H28N4O6/c1-5-7(2)11(18-10(21)6-16)14(23)17-8(3)13(22)19-12(9(4)20)15(24)25/h7-9,11-12,20H,5-6,16H2,1-4H3,(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyXTBXCDGQCSYSFX-UHFFFAOYSA-N
MW360.41 g/mol
LogP-2.07
Rot. Bonds10

About 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 18488301) has the molecular formula C15H28N4O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
PubChem CID18488301
Molecular FormulaC15H28N4O6
Molecular Weight360.41 g/mol
Exact Mass360.20
IUPAC Name2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C15H28N4O6/c1-5-7(2)11(18-10(21)6-16)14(23)17-8(3)13(22)19-12(9(4)20)15(24)25/h7-9,11-12,20H,5-6,16H2,1-4H3,(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyXTBXCDGQCSYSFX-UHFFFAOYSA-N
XLogP-2.07
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18488601
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10133877
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18491230
2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid
CID 18500620
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18491430
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18491217
2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18221143
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18484931
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18491220
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18491085
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18239125

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (CID 18488301) is 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is CCC(C)C(NC(=O)CN)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is XTBXCDGQCSYSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6/c1-5-7(2)11(18-10(21)6-16)14(23)17-8(3)13(22)19-12(9(4)20)15(24)25/h7-9,11-12,20H,5-6,16H2,1-4H3,(H,17,23)(H,18,21)(H,19,22)(H,24,25).
What are the key properties of 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 360.41 g/mol, XLogP of -2.07, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18488301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).