(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid

C9H13N3O6S — CID 61142375

IUPAC(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1C(N)=O
InChIInChI=1S/C9H13N3O6S/c1-12-3-5(2-7(12)8(10)14)19(17,18)11-6(4-13)9(15)16/h2-3,6,11,13H,4H2,1H3,(H2,10,14)(H,15,16)/t6-/m0/s1
InChIKeyMQYYCZKKBNJFQI-LURJTMIESA-N
MW291.29 g/mol
LogP-2.15
Rot. Bonds6

About (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid

(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 61142375) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID61142375
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1C(N)=O
InChIInChI=1S/C9H13N3O6S/c1-12-3-5(2-7(12)8(10)14)19(17,18)11-6(4-13)9(15)16/h2-3,6,11,13H,4H2,1H3,(H2,10,14)(H,15,16)/t6-/m0/s1
InChIKeyMQYYCZKKBNJFQI-LURJTMIESA-N
XLogP-2.15
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methoxypropanoic acid
CID 81078661
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43245083
(2R)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 79010821
3-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 62674475
5-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpentanoic acid
CID 104682888
4-(1,3-dihydroxypropan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 65312614
ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 97306609
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 83030008
4-(2-hydroxypropylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 43502336
4-[(1-amino-3-methyl-1-oxobutan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 104654705
4-(1-hydroxybutan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 43498989
1-methyl-4-[2-(methylamino)ethylsulfamoyl]pyrrole-2-carboxamide;hydrochloride
CID 119973057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid (CID 61142375) is (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid is Cn1cc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1C(N)=O.
What is the InChIKey of (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is MQYYCZKKBNJFQI-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-12-3-5(2-7(12)8(10)14)19(17,18)11-6(4-13)9(15)16/h2-3,6,11,13H,4H2,1H3,(H2,10,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 291.29 g/mol, XLogP of -2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61142375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).