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

C11H17N3O8 — CID 18219463

IUPAC4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESNC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C11H17N3O8/c12-5(3-8(17)18)10(21)14-6(1-2-7(15)16)11(22)13-4-9(19)20/h5-6H,1-4,12H2,(H,13,22)(H,14,21)(H,15,16)(H,17,18)(H,19,20)
InChIKeyVFUXXFVCYZPOQG-UHFFFAOYSA-N
MW319.27 g/mol
LogP-2.66
Rot. Bonds10

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

4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 18219463) has the molecular formula C11H17N3O8 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID18219463
Molecular FormulaC11H17N3O8
Molecular Weight319.27 g/mol
Exact Mass319.10
IUPAC Name4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESNC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C11H17N3O8/c12-5(3-8(17)18)10(21)14-6(1-2-7(15)16)11(22)13-4-9(19)20/h5-6H,1-4,12H2,(H,13,22)(H,14,21)(H,15,16)(H,17,18)(H,19,20)
InChIKeyVFUXXFVCYZPOQG-UHFFFAOYSA-N
XLogP-2.66
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.27
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248567
3-amino-4-[[5-amino-1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248966
4-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 22653382
4-[(2-amino-3-hydroxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18223886
(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
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014
4-amino-5-[[4-carboxy-1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264453
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18248649
5-(carboxymethylamino)-4-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-5-oxopentanoic acid
CID 22652583
(4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 101064592

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 18219463) is 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid is NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is VFUXXFVCYZPOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O8/c12-5(3-8(17)18)10(21)14-6(1-2-7(15)16)11(22)13-4-9(19)20/h5-6H,1-4,12H2,(H,13,22)(H,14,21)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 319.27 g/mol, XLogP of -2.66, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18219463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).