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

C16H27N5O4S2 — CID 18221460

IUPAC2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCSC)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C16H27N5O4S2/c1-26-5-3-12(15(23)21-13(16(24)25)4-6-27-2)20-14(22)11(17)7-10-8-18-9-19-10/h8-9,11-13H,3-7,17H2,1-2H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)
InChIKeyKQJBFMJFUXAYPK-UHFFFAOYSA-N
MW417.56 g/mol
LogP-0.16
Rot. Bonds13

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

2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18221460) has the molecular formula C16H27N5O4S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18221460
Molecular FormulaC16H27N5O4S2
Molecular Weight417.56 g/mol
Exact Mass417.15
IUPAC Name2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCSC)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C16H27N5O4S2/c1-26-5-3-12(15(23)21-13(16(24)25)4-6-27-2)20-14(22)11(17)7-10-8-18-9-19-10/h8-9,11-13H,3-7,17H2,1-2H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)
InChIKeyKQJBFMJFUXAYPK-UHFFFAOYSA-N
XLogP-0.16
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18221326
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18497661
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 145455923
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18494321
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18494700
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18497486
6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18221459
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 145455910
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18496070
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18498678
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18497628
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 25121423

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18221460) is 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCSC)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KQJBFMJFUXAYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S2/c1-26-5-3-12(15(23)21-13(16(24)25)4-6-27-2)20-14(22)11(17)7-10-8-18-9-19-10/h8-9,11-13H,3-7,17H2,1-2H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 417.56 g/mol, XLogP of -0.16, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18221460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).