3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C15H22N6O7 — CID 18246674

IUPAC3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C15H22N6O7/c1-7(20-14(27)9(16)3-11(22)23)13(26)21-10(2-8-4-17-6-19-8)15(28)18-5-12(24)25/h4,6-7,9-10H,2-3,5,16H2,1H3,(H,17,19)(H,18,28)(H,20,27)(H,21,26)(H,22,23)(H,24,25)
InChIKeyLKBPGEBPAICCBO-UHFFFAOYSA-N
MW398.38 g/mol
LogP-3.06
Rot. Bonds11

About 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18246674) has the molecular formula C15H22N6O7 and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18246674
Molecular FormulaC15H22N6O7
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C15H22N6O7/c1-7(20-14(27)9(16)3-11(22)23)13(26)21-10(2-8-4-17-6-19-8)15(28)18-5-12(24)25/h4,6-7,9-10H,2-3,5,16H2,1H3,(H,17,19)(H,18,28)(H,20,27)(H,21,26)(H,22,23)(H,24,25)
InChIKeyLKBPGEBPAICCBO-UHFFFAOYSA-N
XLogP-3.06
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 5-3.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 22652244
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid
CID 18495832
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454441
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249857
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11520181
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493996
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249713
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246671
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18492997
2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18246672
3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249066
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18221281

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18246674) is 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is LKBPGEBPAICCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O7/c1-7(20-14(27)9(16)3-11(22)23)13(26)21-10(2-8-4-17-6-19-8)15(28)18-5-12(24)25/h4,6-7,9-10H,2-3,5,16H2,1H3,(H,17,19)(H,18,28)(H,20,27)(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 398.38 g/mol, XLogP of -3.06, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).