4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C19H34N4O7S — CID 18266038

IUPAC4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C19H34N4O7S/c1-5-10(2)15(23-17(27)12(20)6-7-14(24)25)18(28)21-11(3)16(26)22-13(19(29)30)8-9-31-4/h10-13,15H,5-9,20H2,1-4H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30)
InChIKeyRYOJBZWKIBUZRO-UHFFFAOYSA-N
MW462.57 g/mol
LogP-0.46
Rot. Bonds15

About 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18266038) has the molecular formula C19H34N4O7S and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18266038
Molecular FormulaC19H34N4O7S
Molecular Weight462.57 g/mol
Exact Mass462.21
IUPAC Name4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C19H34N4O7S/c1-5-10(2)15(23-17(27)12(20)6-7-14(24)25)18(28)21-11(3)16(26)22-13(19(29)30)8-9-31-4/h10-13,15H,5-9,20H2,1-4H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30)
InChIKeyRYOJBZWKIBUZRO-UHFFFAOYSA-N
XLogP-0.46
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263841
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 175793852
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262473
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19997426
3-amino-4-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247894
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18310625
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18264689
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18259458
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 19997131
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
CID 18222677
2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18266036
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18306112

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18266038) is 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RYOJBZWKIBUZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O7S/c1-5-10(2)15(23-17(27)12(20)6-7-14(24)25)18(28)21-11(3)16(26)22-13(19(29)30)8-9-31-4/h10-13,15H,5-9,20H2,1-4H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30).
What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 462.57 g/mol, XLogP of -0.46, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18266038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).