3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C15H24N4O8 — CID 18746580

IUPAC3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(O)C(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C15H24N4O8/c1-7(20)12(16)14(26)18-8(5-10(21)22)15(27)19-4-2-3-9(19)13(25)17-6-11(23)24/h7-9,12,20H,2-6,16H2,1H3,(H,17,25)(H,18,26)(H,21,22)(H,23,24)
InChIKeyWXLKWKLCGTUFAJ-UHFFFAOYSA-N
MW388.38 g/mol
LogP-3.15
Rot. Bonds9

About 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 18746580) has the molecular formula C15H24N4O8 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID18746580
Molecular FormulaC15H24N4O8
Molecular Weight388.38 g/mol
Exact Mass388.16
IUPAC Name3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(O)C(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C15H24N4O8/c1-7(20)12(16)14(26)18-8(5-10(21)22)15(27)19-4-2-3-9(19)13(25)17-6-11(23)24/h7-9,12,20H,2-6,16H2,1H3,(H,17,25)(H,18,26)(H,21,22)(H,23,24)
InChIKeyWXLKWKLCGTUFAJ-UHFFFAOYSA-N
XLogP-3.15
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 5-3.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18746980
2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 25134557
2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175731269
1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18224225
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18502098
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175735293
2-[[1-[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18255570
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18750893
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18743387
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18219635
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10033929
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175746831

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 18746580) is 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CC(O)C(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is WXLKWKLCGTUFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O8/c1-7(20)12(16)14(26)18-8(5-10(21)22)15(27)19-4-2-3-9(19)13(25)17-6-11(23)24/h7-9,12,20H,2-6,16H2,1H3,(H,17,25)(H,18,26)(H,21,22)(H,23,24).
What are the key properties of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 388.38 g/mol, XLogP of -3.15, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18746580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).