2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

C15H28N4O7 — CID 18491230

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H28N4O7/c1-4-7(2)11(13(23)17-9(6-20)15(25)26)19-14(24)12(8(3)21)18-10(22)5-16/h7-9,11-12,20-21H,4-6,16H2,1-3H3,(H,17,23)(H,18,22)(H,19,24)(H,25,26)
InChIKeyVKCJVTQCOPHKOM-UHFFFAOYSA-N
MW376.41 g/mol
LogP-3.10
Rot. Bonds11

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18491230) has the molecular formula C15H28N4O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18491230
Molecular FormulaC15H28N4O7
Molecular Weight376.41 g/mol
Exact Mass376.20
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H28N4O7/c1-4-7(2)11(13(23)17-9(6-20)15(25)26)19-14(24)12(8(3)21)18-10(22)5-16/h7-9,11-12,20-21H,4-6,16H2,1-3H3,(H,17,23)(H,18,22)(H,19,24)(H,25,26)
InChIKeyVKCJVTQCOPHKOM-UHFFFAOYSA-N
XLogP-3.10
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18491369
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18488601
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18491217
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 44512372
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18491220
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18488500
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18489263
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18488468
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250432
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18306202
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18298131
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18488475

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 18491230) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VKCJVTQCOPHKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O7/c1-4-7(2)11(13(23)17-9(6-20)15(25)26)19-14(24)12(8(3)21)18-10(22)5-16/h7-9,11-12,20-21H,4-6,16H2,1-3H3,(H,17,23)(H,18,22)(H,19,24)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 376.41 g/mol, XLogP of -3.10, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18491230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).