(2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid

C13H19N3O8 — CID 126702607

IUPAC(2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N1CCN([C@@H](CCC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C13H19N3O8/c14-9(17)3-1-7(11(20)21)15-5-6-16(13(15)24)8(12(22)23)2-4-10(18)19/h7-8H,1-6H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8-/m0/s1
InChIKeyWNVQIXBFKWKNFZ-YUMQZZPRSA-N
MW345.31 g/mol
LogP-1.24
Rot. Bonds10

About (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid

(2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid (PubChem CID 126702607) has the molecular formula C13H19N3O8 and a molecular weight of 345.31 g/mol. Its IUPAC name is (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid
PubChem CID126702607
Molecular FormulaC13H19N3O8
Molecular Weight345.31 g/mol
Exact Mass345.12
IUPAC Name(2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N1CCN([C@@H](CCC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C13H19N3O8/c14-9(17)3-1-7(11(20)21)15-5-6-16(13(15)24)8(12(22)23)2-4-10(18)19/h7-8H,1-6H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8-/m0/s1
InChIKeyWNVQIXBFKWKNFZ-YUMQZZPRSA-N
XLogP-1.24
TPSA178.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid (CID 126702607) is (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid is NC(=O)CC[C@@H](C(=O)O)N1CCN([C@@H](CCC(=O)O)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid?
The InChIKey is WNVQIXBFKWKNFZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H19N3O8/c14-9(17)3-1-7(11(20)21)15-5-6-16(13(15)24)8(12(22)23)2-4-10(18)19/h7-8H,1-6H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid?
(2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid has a molecular weight of 345.31 g/mol, XLogP of -1.24, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid is sourced from PubChem (CID 126702607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).