5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid

C10H18N4O4S — CID 87432823

IUPAC5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
SMILESC[C@@H](N)Cc1cnc(C(=O)O)[nH]1.N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H11N3O2.C3H7NO2S/c1-4(8)2-5-3-9-6(10-5)7(11)12;4-2(1-7)3(5)6/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12);2,7H,1,4H2,(H,5,6)/t4-;2-/m10/s1
InChIKeyKKWLFXYSKBGECQ-NWOHTSEASA-N
MW290.35 g/mol
LogP-0.67
Rot. Bonds5

About 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid

5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid (PubChem CID 87432823) has the molecular formula C10H18N4O4S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
PubChem CID87432823
Molecular FormulaC10H18N4O4S
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Name5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
SMILESC[C@@H](N)Cc1cnc(C(=O)O)[nH]1.N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H11N3O2.C3H7NO2S/c1-4(8)2-5-3-9-6(10-5)7(11)12;4-2(1-7)3(5)6/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12);2,7H,1,4H2,(H,5,6)/t4-;2-/m10/s1
InChIKeyKKWLFXYSKBGECQ-NWOHTSEASA-N
XLogP-0.67
TPSA155.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.35
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 168922751
2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid
CID 143369029
CID 137098625
CID 137098625
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
2-amino-3-sulfanylpropanoic acid
CID 21459566
5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid
CID 67437969
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
CID 87277729
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride
CID 174889711
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
CID 87623250
CID 87623250

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The IUPAC name of 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid (CID 87432823) is 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid is C[C@@H](N)Cc1cnc(C(=O)O)[nH]1.N[C@@H](CS)C(=O)O.
What is the InChIKey of 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The InChIKey is KKWLFXYSKBGECQ-NWOHTSEASA-N. The full InChI is InChI=1S/C7H11N3O2.C3H7NO2S/c1-4(8)2-5-3-9-6(10-5)7(11)12;4-2(1-7)3(5)6/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12);2,7H,1,4H2,(H,5,6)/t4-;2-/m10/s1.
What are the key properties of 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid has a molecular weight of 290.35 g/mol, XLogP of -0.67, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 87432823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).