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

C19H32N6O5S — CID 18497798

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)C
InChIInChI=1S/C19H32N6O5S/c1-10(2)15(18(28)23-11(3)19(29)30)25-17(27)14(5-6-31-4)24-16(26)13(20)7-12-8-21-9-22-12/h8-11,13-15H,5-7,20H2,1-4H3,(H,21,22)(H,23,28)(H,24,26)(H,25,27)(H,29,30)
InChIKeyYPYBCBUCDOYVQA-UHFFFAOYSA-N
MW456.57 g/mol
LogP-0.75
Rot. Bonds13

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 18497798) has the molecular formula C19H32N6O5S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID18497798
Molecular FormulaC19H32N6O5S
Molecular Weight456.57 g/mol
Exact Mass456.22
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)C
InChIInChI=1S/C19H32N6O5S/c1-10(2)15(18(28)23-11(3)19(29)30)25-17(27)14(5-6-31-4)24-16(26)13(20)7-12-8-21-9-22-12/h8-11,13-15H,5-7,20H2,1-4H3,(H,21,22)(H,23,28)(H,24,26)(H,25,27)(H,29,30)
InChIKeyYPYBCBUCDOYVQA-UHFFFAOYSA-N
XLogP-0.75
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 145455910
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18497817
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18500317
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18497737
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18500277
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221460
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 145455923
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18250089
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18497661
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18497741
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18484602
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18496478

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 18497798) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is YPYBCBUCDOYVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O5S/c1-10(2)15(18(28)23-11(3)19(29)30)25-17(27)14(5-6-31-4)24-16(26)13(20)7-12-8-21-9-22-12/h8-11,13-15H,5-7,20H2,1-4H3,(H,21,22)(H,23,28)(H,24,26)(H,25,27)(H,29,30).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 456.57 g/mol, XLogP of -0.75, 13 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-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 18497798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).