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

C17H26N6O7 — CID 18500272

IUPAC3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H26N6O7/c1-8(2)14(23-15(28)10(18)3-9-5-19-7-21-9)17(30)22-11(4-12(24)25)16(29)20-6-13(26)27/h5,7-8,10-11,14H,3-4,6,18H2,1-2H3,(H,19,21)(H,20,29)(H,22,30)(H,23,28)(H,24,25)(H,26,27)
InChIKeyFCJRWHIYGBPYSN-UHFFFAOYSA-N
MW426.43 g/mol
LogP-2.42
Rot. Bonds12

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

3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18500272) has the molecular formula C17H26N6O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID18500272
Molecular FormulaC17H26N6O7
Molecular Weight426.43 g/mol
Exact Mass426.19
IUPAC Name3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H26N6O7/c1-8(2)14(23-15(28)10(18)3-9-5-19-7-21-9)17(30)22-11(4-12(24)25)16(29)20-6-13(26)27/h5,7-8,10-11,14H,3-4,6,18H2,1-2H3,(H,19,21)(H,20,29)(H,22,30)(H,23,28)(H,24,25)(H,26,27)
InChIKeyFCJRWHIYGBPYSN-UHFFFAOYSA-N
XLogP-2.42
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 5-2.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18494216
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18221281
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18221587
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
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 145456020
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18493988
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18499393
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18493976
2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18221261
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 145455796
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18499113
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18500593

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18500272) is 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is FCJRWHIYGBPYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O7/c1-8(2)14(23-15(28)10(18)3-9-5-19-7-21-9)17(30)22-11(4-12(24)25)16(29)20-6-13(26)27/h5,7-8,10-11,14H,3-4,6,18H2,1-2H3,(H,19,21)(H,20,29)(H,22,30)(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 426.43 g/mol, XLogP of -2.42, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18500272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).