4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

C13H21N3O9 — CID 18219471

IUPAC4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O9/c1-5(17)10(13(24)25)16-12(23)7(2-3-8(18)19)15-11(22)6(14)4-9(20)21/h5-7,10,17H,2-4,14H2,1H3,(H,15,22)(H,16,23)(H,18,19)(H,20,21)(H,24,25)
InChIKeyXDGBFDYXZCMYEX-UHFFFAOYSA-N
MW363.32 g/mol
LogP-2.91
Rot. Bonds11

About 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (PubChem CID 18219471) has the molecular formula C13H21N3O9 and a molecular weight of 363.32 g/mol. Its IUPAC name is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
PubChem CID18219471
Molecular FormulaC13H21N3O9
Molecular Weight363.32 g/mol
Exact Mass363.13
IUPAC Name4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O9/c1-5(17)10(13(24)25)16-12(23)7(2-3-8(18)19)15-11(22)6(14)4-9(20)21/h5-7,10,17H,2-4,14H2,1H3,(H,15,22)(H,16,23)(H,18,19)(H,20,21)(H,24,25)
InChIKeyXDGBFDYXZCMYEX-UHFFFAOYSA-N
XLogP-2.91
TPSA216.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 5-2.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247439
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
4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18255799
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252989
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18252998
5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654389
4-amino-5-[[5-amino-1-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264912
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18746409
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18248536
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247759
5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654309
5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304410

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (CID 18219471) is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The InChIKey is XDGBFDYXZCMYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O9/c1-5(17)10(13(24)25)16-12(23)7(2-3-8(18)19)15-11(22)6(14)4-9(20)21/h5-7,10,17H,2-4,14H2,1H3,(H,15,22)(H,16,23)(H,18,19)(H,20,21)(H,24,25).
What are the key properties of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid has a molecular weight of 363.32 g/mol, XLogP of -2.91, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18219471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).