2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid

C13H16N4O3S — CID 143236075

IUPAC2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid
SMILESNC(Cc1cccc(CS(=O)c2nccn2N)c1)C(=O)O
InChIInChI=1S/C13H16N4O3S/c14-11(12(18)19)7-9-2-1-3-10(6-9)8-21(20)13-16-4-5-17(13)15/h1-6,11H,7-8,14-15H2,(H,18,19)
InChIKeyRNRYOTMUUVTRRP-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.14
Rot. Bonds6

About 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid

2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid (PubChem CID 143236075) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid
PubChem CID143236075
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid
SMILESNC(Cc1cccc(CS(=O)c2nccn2N)c1)C(=O)O
InChIInChI=1S/C13H16N4O3S/c14-11(12(18)19)7-9-2-1-3-10(6-9)8-21(20)13-16-4-5-17(13)15/h1-6,11H,7-8,14-15H2,(H,18,19)
InChIKeyRNRYOTMUUVTRRP-UHFFFAOYSA-N
XLogP-0.14
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2S)-2-amino-3-imidazo[1,2-a]pyridin-7-ylpropanoic acid
CID 96765274
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid (CID 143236075) is 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid is NC(Cc1cccc(CS(=O)c2nccn2N)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid?
The InChIKey is RNRYOTMUUVTRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c14-11(12(18)19)7-9-2-1-3-10(6-9)8-21(20)13-16-4-5-17(13)15/h1-6,11H,7-8,14-15H2,(H,18,19).
What are the key properties of 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid?
2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[(1-aminoimidazol-2-yl)sulfinylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 143236075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).