4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C14H24N4O9 — CID 18743607

IUPAC4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C14H24N4O9/c1-6(20)11(18-12(25)7(15)5-19)14(27)17-8(2-3-9(21)22)13(26)16-4-10(23)24/h6-8,11,19-20H,2-5,15H2,1H3,(H,16,26)(H,17,27)(H,18,25)(H,21,22)(H,23,24)
InChIKeyAPSADDUCZPBYAZ-UHFFFAOYSA-N
MW392.37 g/mol
LogP-4.28
Rot. Bonds12

About 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 18743607) has the molecular formula C14H24N4O9 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID18743607
Molecular FormulaC14H24N4O9
Molecular Weight392.37 g/mol
Exact Mass392.15
IUPAC Name4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C14H24N4O9/c1-6(20)11(18-12(25)7(15)5-19)14(27)17-8(2-3-9(21)22)13(26)16-4-10(23)24/h6-8,11,19-20H,2-5,15H2,1H3,(H,16,26)(H,17,27)(H,18,25)(H,21,22)(H,23,24)
InChIKeyAPSADDUCZPBYAZ-UHFFFAOYSA-N
XLogP-4.28
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 5-4.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

4-[(2-amino-3-hydroxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18223886
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid
CID 18743507
(4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175716243
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18300859
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 11628859
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18745004
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18479487
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 54588479
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18499113
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506
2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 19967764
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264775

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 18743607) is 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is CC(O)C(NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is APSADDUCZPBYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O9/c1-6(20)11(18-12(25)7(15)5-19)14(27)17-8(2-3-9(21)22)13(26)16-4-10(23)24/h6-8,11,19-20H,2-5,15H2,1H3,(H,16,26)(H,17,27)(H,18,25)(H,21,22)(H,23,24).
What are the key properties of 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 392.37 g/mol, XLogP of -4.28, 12 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-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18743607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).