(2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid

C8H12N2O5 — CID 89270201

IUPAC(2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid
SMILESC=C(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h5H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)/t5-/m0/s1
InChIKeyWRKFLIHOHVNYID-YFKPBYRVSA-N
MW216.19 g/mol
LogP-1.11
Rot. Bonds6

About (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid

(2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid (PubChem CID 89270201) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid
PubChem CID89270201
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid
SMILESC=C(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h5H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)/t5-/m0/s1
InChIKeyWRKFLIHOHVNYID-YFKPBYRVSA-N
XLogP-1.11
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Alanylglutamic acid
CID 128841
L-alanyl-D-glutamic acid
CID 14534790
2-[(2-Aminoacetyl)amino]pentanedioic acid
CID 306108
Glycyl-L-glutamic acid
CID 99278
(2S)-2-[[(E)-3-carboxy-2-(methoxycarbonylamino)prop-2-enoyl]amino]pentanedioic acid
CID 44325098
N-Acetylglycyl-D-glutamic acid
CID 6604718
H-Gly-Gly-Glu-OH
CID 6992497
N-(2-Methylacryloyl)-L-glutamic acid
CID 18595884
Gamma-glutamyl-dehydroalanyl-glycine
CID 129844003
N-Methacryloyl-L-glutamic acid
CID 22244854
N-Acryloyl-L-glutamic acid
CID 22842573
Alanyl-d-glutamic acid
CID 129819536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid (CID 89270201) is (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid is C=C(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid?
The InChIKey is WRKFLIHOHVNYID-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h5H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid?
(2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid has a molecular weight of 216.19 g/mol, XLogP of -1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoprop-2-enoylamino)pentanedioic acid is sourced from PubChem (CID 89270201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).