2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid

C18H32N4O8 — CID 18745301

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

About 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18745301) has the molecular formula C18H32N4O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
PubChem CID18745301
Molecular FormulaC18H32N4O8
Molecular Weight432.47 g/mol
Exact Mass432.22
IUPAC Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H32N4O8/c1-8(2)7-12(16(27)21-11(18(29)30)5-6-13(24)25)22-15(26)9(3)20-17(28)14(19)10(4)23/h8-12,14,23H,5-7,19H2,1-4H3,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyZFEUFYPVFONMLT-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-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid
CID 18745102
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 175944918
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18749195
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18745306
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18500807
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18747307
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18749694
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoic acid
CID 18747294
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18747183
4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18745212
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18224375

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid (CID 18745301) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is ZFEUFYPVFONMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O8/c1-8(2)7-12(16(27)21-11(18(29)30)5-6-13(24)25)22-15(26)9(3)20-17(28)14(19)10(4)23/h8-12,14,23H,5-7,19H2,1-4H3,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-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-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18745301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).