4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

C18H32N4O9 — CID 18748807

IUPAC4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H32N4O9/c1-4-8(2)14(22-16(28)13(19)9(3)24)17(29)20-10(5-6-12(25)26)15(27)21-11(7-23)18(30)31/h8-11,13-14,23-24H,4-7,19H2,1-3H3,(H,20,29)(H,21,27)(H,22,28)(H,25,26)(H,30,31)
InChIKeyVUPUXEIJHWXIDL-UHFFFAOYSA-N
MW448.47 g/mol
LogP-2.86
Rot. Bonds14

About 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (PubChem CID 18748807) has the molecular formula C18H32N4O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
PubChem CID18748807
Molecular FormulaC18H32N4O9
Molecular Weight448.47 g/mol
Exact Mass448.22
IUPAC Name4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H32N4O9/c1-4-8(2)14(22-16(28)13(19)9(3)24)17(29)20-10(5-6-12(25)26)15(27)21-11(7-23)18(30)31/h8-11,13-14,23-24H,4-7,19H2,1-3H3,(H,20,29)(H,21,27)(H,22,28)(H,25,26)(H,30,31)
InChIKeyVUPUXEIJHWXIDL-UHFFFAOYSA-N
XLogP-2.86
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 5-2.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18748827
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18747276
4-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18236269
(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 145458048
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18224284
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18250212
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18748787
(4S)-5-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 11764251
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-hydroxypropanoyl]amino]pentanedioic acid
CID 18747397
(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 175921551
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175808261

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (CID 18748807) is 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The InChIKey is VUPUXEIJHWXIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O9/c1-4-8(2)14(22-16(28)13(19)9(3)24)17(29)20-10(5-6-12(25)26)15(27)21-11(7-23)18(30)31/h8-11,13-14,23-24H,4-7,19H2,1-3H3,(H,20,29)(H,21,27)(H,22,28)(H,25,26)(H,30,31).
What are the key properties of 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid has a molecular weight of 448.47 g/mol, XLogP of -2.86, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18748807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).