(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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Related Compounds

2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid
CID 4894669
(2S)-2-aminopentanedioic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 22791125
bis(2-aminopentanedioic acid);2,5-diamino-5-oxopentanoic acid
CID 134265308
(2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid
CID 139911837
5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
CID 102689263
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-amino-5-oxopentanoic acid
CID 104962783
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
CID 168669478
(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179782
2-(2,7-dioxoazepan-1-yl)pentanedioic acid
CID 60829501
5-amino-2-(7-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 22612832
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809

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).