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

C16H24N6O7 — CID 18233782

IUPAC3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C16H24N6O7/c1-7(17)13(25)21-10(4-12(23)24)15(27)20-8(2)14(26)22-11(16(28)29)3-9-5-18-6-19-9/h5-8,10-11H,3-4,17H2,1-2H3,(H,18,19)(H,20,27)(H,21,25)(H,22,26)(H,23,24)(H,28,29)
InChIKeyWULKIDZODKJDKB-UHFFFAOYSA-N
MW412.40 g/mol
LogP-2.67
Rot. Bonds11

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

3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18233782) has the molecular formula C16H24N6O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18233782
Molecular FormulaC16H24N6O7
Molecular Weight412.40 g/mol
Exact Mass412.17
IUPAC Name3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C16H24N6O7/c1-7(17)13(25)21-10(4-12(23)24)15(27)20-8(2)14(26)22-11(16(28)29)3-9-5-18-6-19-9/h5-8,10-11H,3-4,17H2,1-2H3,(H,18,19)(H,20,27)(H,21,25)(H,22,26)(H,23,24)(H,28,29)
InChIKeyWULKIDZODKJDKB-UHFFFAOYSA-N
XLogP-2.67
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 5-2.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135238646
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746301
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18232670
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18240132
4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653283
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 134827323
2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18235761
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18492693
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18224239
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18235916
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]butanedioic acid
CID 18495828

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18233782) is 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is WULKIDZODKJDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O7/c1-7(17)13(25)21-10(4-12(23)24)15(27)20-8(2)14(26)22-11(16(28)29)3-9-5-18-6-19-9/h5-8,10-11H,3-4,17H2,1-2H3,(H,18,19)(H,20,27)(H,21,25)(H,22,26)(H,23,24)(H,28,29).
What are the key properties of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 412.40 g/mol, XLogP of -2.67, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18233782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).