2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid

C15H26N4O7 — CID 18492238

IUPAC2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(NC(=O)CN)C(C)C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-7(2)12(19-10(20)6-16)14(24)17-8(3)13(23)18-9(15(25)26)4-5-11(21)22/h7-9,12H,4-6,16H2,1-3H3,(H,17,24)(H,18,23)(H,19,20)(H,21,22)(H,25,26)
InChIKeyHBAXEEAWAWNHTK-UHFFFAOYSA-N
MW374.39 g/mol
LogP-1.98
Rot. Bonds11

About 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 18492238) has the molecular formula C15H26N4O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
PubChem CID18492238
Molecular FormulaC15H26N4O7
Molecular Weight374.39 g/mol
Exact Mass374.18
IUPAC Name2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(NC(=O)CN)C(C)C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-7(2)12(19-10(20)6-16)14(24)17-8(3)13(23)18-9(15(25)26)4-5-11(21)22/h7-9,12H,4-6,16H2,1-3H3,(H,17,24)(H,18,23)(H,19,20)(H,21,22)(H,25,26)
InChIKeyHBAXEEAWAWNHTK-UHFFFAOYSA-N
XLogP-1.98
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18491419
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 145069198
5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18485128
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18487120
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
CID 18489077
4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18492349
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487113
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487121
4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18492334
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700178
(4R)-5-amino-4-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18647841
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18487508

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid (CID 18492238) is 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid is CC(NC(=O)C(NC(=O)CN)C(C)C)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid?
The InChIKey is HBAXEEAWAWNHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7/c1-7(2)12(19-10(20)6-16)14(24)17-8(3)13(23)18-9(15(25)26)4-5-11(21)22/h7-9,12H,4-6,16H2,1-3H3,(H,17,24)(H,18,23)(H,19,20)(H,21,22)(H,25,26).
What are the key properties of 2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid?
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 374.39 g/mol, XLogP of -1.98, 11 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-methylbutanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18492238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).