(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid

C6H9N3O2 — CID 102176482

IUPAC(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
SMILESN[C@@H](Cc1[13cH]n[13cH][nH]1)[13C](=O)O
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/i2+1,3+1,6+1
InChIKeyHNDVDQJCIGZPNO-SONAXPAQSA-N
MW158.13 g/mol
LogP-0.64
Rot. Bonds3

About (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid

(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid (PubChem CID 102176482) has the molecular formula C6H9N3O2 and a molecular weight of 158.13 g/mol. Its IUPAC name is (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
PubChem CID102176482
Molecular FormulaC6H9N3O2
Molecular Weight158.13 g/mol
Exact Mass158.08
IUPAC Name(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
SMILESN[C@@H](Cc1[13cH]n[13cH][nH]1)[13C](=O)O
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/i2+1,3+1,6+1
InChIKeyHNDVDQJCIGZPNO-SONAXPAQSA-N
XLogP-0.64
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
CID 74764184
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 66733727
2-amino-3-(1H-imidazol-5-yl)propanamide;2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 174499457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid?
The IUPAC name of (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid (CID 102176482) is (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid is N[C@@H](Cc1[13cH]n[13cH][nH]1)[13C](=O)O.
What is the InChIKey of (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid?
The InChIKey is HNDVDQJCIGZPNO-SONAXPAQSA-N. The full InChI is InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/i2+1,3+1,6+1.
What are the key properties of (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid?
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid has a molecular weight of 158.13 g/mol, XLogP of -0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid is sourced from PubChem (CID 102176482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).