2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

C18H32N4O8 — CID 18239114

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H32N4O8/c1-5-8(2)13(16(27)20-11(18(29)30)6-7-12(24)25)21-17(28)14(10(4)23)22-15(26)9(3)19/h8-11,13-14,23H,5-7,19H2,1-4H3,(H,20,27)(H,21,28)(H,22,26)(H,24,25)(H,29,30)
InChIKeySKWHEPUFKQPAEK-UHFFFAOYSA-N
MW432.47 g/mol
LogP-1.84
Rot. Bonds13

About 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18239114) has the molecular formula C18H32N4O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
PubChem CID18239114
Molecular FormulaC18H32N4O8
Molecular Weight432.47 g/mol
Exact Mass432.22
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H32N4O8/c1-5-8(2)13(16(27)20-11(18(29)30)6-7-12(24)25)21-17(28)14(10(4)23)22-15(26)9(3)19/h8-11,13-14,23H,5-7,19H2,1-4H3,(H,20,27)(H,21,28)(H,22,26)(H,24,25)(H,29,30)
InChIKeySKWHEPUFKQPAEK-UHFFFAOYSA-N
XLogP-1.84
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 5-1.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18234764
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18297981
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10235313
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18236239
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22706344
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18234754
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18491220
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]pentanedioic acid
CID 18238934
4-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18236269
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18297901
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 145456176
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 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (CID 18239114) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is SKWHEPUFKQPAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O8/c1-5-8(2)13(16(27)20-11(18(29)30)6-7-12(24)25)21-17(28)14(10(4)23)22-15(26)9(3)19/h8-11,13-14,23H,5-7,19H2,1-4H3,(H,20,27)(H,21,28)(H,22,26)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 432.47 g/mol, XLogP of -1.84, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18239114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).