5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C19H33N5O8 — CID 18234754

IUPAC5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H33N5O8/c1-4-9(2)15(18(30)23-12(19(31)32)5-7-13(21)25)24-17(29)11(6-8-14(26)27)22-16(28)10(3)20/h9-12,15H,4-8,20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
InChIKeyXUIDFARDMXXFCG-UHFFFAOYSA-N
MW459.50 g/mol
LogP-1.95
Rot. Bonds15

About 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18234754) has the molecular formula C19H33N5O8 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID18234754
Molecular FormulaC19H33N5O8
Molecular Weight459.50 g/mol
Exact Mass459.23
IUPAC Name5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H33N5O8/c1-4-9(2)15(18(30)23-12(19(31)32)5-7-13(21)25)24-17(29)11(6-8-14(26)27)22-16(28)10(3)20/h9-12,15H,4-8,20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
InChIKeyXUIDFARDMXXFCG-UHFFFAOYSA-N
XLogP-1.95
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18233960
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264627
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18235162
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18236539
(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455406
4-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18236269
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18236239
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 175639645
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072
5-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18218348
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263836
4-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18236258

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18234754) is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XUIDFARDMXXFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O8/c1-4-9(2)15(18(30)23-12(19(31)32)5-7-13(21)25)24-17(29)11(6-8-14(26)27)22-16(28)10(3)20/h9-12,15H,4-8,20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32).
What are the key properties of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 459.50 g/mol, XLogP of -1.95, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18234754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).