2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid

C17H28N6O5S — CID 18313436

IUPAC2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H28N6O5S/c1-9(14(24)22-10(2)17(27)28)21-16(26)13(6-11-7-19-8-20-11)23-15(25)12(18)4-5-29-3/h7-10,12-13H,4-6,18H2,1-3H3,(H,19,20)(H,21,26)(H,22,24)(H,23,25)(H,27,28)
InChIKeyHRUAZSJXRZXCGH-UHFFFAOYSA-N
MW428.52 g/mol
LogP-1.39
Rot. Bonds12

About 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid (PubChem CID 18313436) has the molecular formula C17H28N6O5S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid
PubChem CID18313436
Molecular FormulaC17H28N6O5S
Molecular Weight428.52 g/mol
Exact Mass428.18
IUPAC Name2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H28N6O5S/c1-9(14(24)22-10(2)17(27)28)21-16(26)13(6-11-7-19-8-20-11)23-15(25)12(18)4-5-29-3/h7-10,12-13H,4-6,18H2,1-3H3,(H,19,20)(H,21,26)(H,22,24)(H,23,25)(H,27,28)
InChIKeyHRUAZSJXRZXCGH-UHFFFAOYSA-N
XLogP-1.39
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic 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

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18310419
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18310405
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 145455910
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145456958
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864226
2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18310468
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 19996785
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455385
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 19997025
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19996965
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19996937
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid (CID 18313436) is 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid is CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid?
The InChIKey is HRUAZSJXRZXCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5S/c1-9(14(24)22-10(2)17(27)28)21-16(26)13(6-11-7-19-8-20-11)23-15(25)12(18)4-5-29-3/h7-10,12-13H,4-6,18H2,1-3H3,(H,19,20)(H,21,26)(H,22,24)(H,23,25)(H,27,28).
What are the key properties of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid?
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 428.52 g/mol, XLogP of -1.39, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18313436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).