2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C25H38N4O7S — CID 18299403

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C25H38N4O7S/c1-15(2)13-17(26)22(32)27-18(11-12-37-3)23(33)29-20(14-16-7-5-4-6-8-16)24(34)28-19(25(35)36)9-10-21(30)31/h4-8,15,17-20H,9-14,26H2,1-3H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)
InChIKeyLLKJCQBVRISZFB-UHFFFAOYSA-N
MW538.67 g/mol
LogP0.76
Rot. Bonds17

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 18299403) has the molecular formula C25H38N4O7S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID18299403
Molecular FormulaC25H38N4O7S
Molecular Weight538.67 g/mol
Exact Mass538.25
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C25H38N4O7S/c1-15(2)13-17(26)22(32)27-18(11-12-37-3)23(33)29-20(14-16-7-5-4-6-8-16)24(34)28-19(25(35)36)9-10-21(30)31/h4-8,15,17-20H,9-14,26H2,1-3H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)
InChIKeyLLKJCQBVRISZFB-UHFFFAOYSA-N
XLogP0.76
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175728058
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250766
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 67885918
2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19422912
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18237603
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704691
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18256753
4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 22704551
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18299409
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479034
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 18299403) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is LLKJCQBVRISZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O7S/c1-15(2)13-17(26)22(32)27-18(11-12-37-3)23(33)29-20(14-16-7-5-4-6-8-16)24(34)28-19(25(35)36)9-10-21(30)31/h4-8,15,17-20H,9-14,26H2,1-3H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 538.67 g/mol, XLogP of 0.76, 17 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-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18299403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).