(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid

C10H13N3O3S — CID 168707905

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N1CC(S)CC1=O
InChIInChI=1S/C10H13N3O3S/c14-9-2-7(17)4-13(9)8(10(15)16)1-6-3-11-5-12-6/h3,5,7-8,17H,1-2,4H2,(H,11,12)(H,15,16)/t7?,8-/m0/s1
InChIKeyYOPTYCRSCCVDFZ-MQWKRIRWSA-N
MW255.30 g/mol
LogP-0.06
Rot. Bonds4

About (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid (PubChem CID 168707905) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
PubChem CID168707905
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N1CC(S)CC1=O
InChIInChI=1S/C10H13N3O3S/c14-9-2-7(17)4-13(9)8(10(15)16)1-6-3-11-5-12-6/h3,5,7-8,17H,1-2,4H2,(H,11,12)(H,15,16)/t7?,8-/m0/s1
InChIKeyYOPTYCRSCCVDFZ-MQWKRIRWSA-N
XLogP-0.06
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
CID 168506826
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 168695925
(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716741
(2R)-2-(2,5-dioxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 6940563
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 63266239
3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 3952205
(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179790
(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75204235
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 79876135
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75203111
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid (CID 168707905) is (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)N1CC(S)CC1=O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The InChIKey is YOPTYCRSCCVDFZ-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-9-2-7(17)4-13(9)8(10(15)16)1-6-3-11-5-12-6/h3,5,7-8,17H,1-2,4H2,(H,11,12)(H,15,16)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid has a molecular weight of 255.30 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168707905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).