3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C15H26N4O7 — CID 18488345

IUPAC3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-4-7(2)12(19-10(20)6-16)14(24)18-9(5-11(21)22)13(23)17-8(3)15(25)26/h7-9,12H,4-6,16H2,1-3H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)
InChIKeyPPUSKRFNEVGJRB-UHFFFAOYSA-N
MW374.39 g/mol
LogP-1.98
Rot. Bonds11

About 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18488345) has the molecular formula C15H26N4O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18488345
Molecular FormulaC15H26N4O7
Molecular Weight374.39 g/mol
Exact Mass374.18
IUPAC Name3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-4-7(2)12(19-10(20)6-16)14(24)18-9(5-11(21)22)13(23)17-8(3)15(25)26/h7-9,12H,4-6,16H2,1-3H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)
InChIKeyPPUSKRFNEVGJRB-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 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

3-[(2-aminoacetyl)amino]-4-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486116
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18488485
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18488468
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18491096
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18488368
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18486245
3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 23354941
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18487683
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10133877
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 24784939
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18488601

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18488345) is 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CCC(C)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is PPUSKRFNEVGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7/c1-4-7(2)12(19-10(20)6-16)14(24)18-9(5-11(21)22)13(23)17-8(3)15(25)26/h7-9,12H,4-6,16H2,1-3H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26).
What are the key properties of 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic 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 3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18488345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).