3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid

C4H6N2O7S — CID 174570131

IUPAC3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid
SMILESNC(=O)NC(=O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6N2O7S/c5-4(10)6-2(7)1(3(8)9)14(11,12)13/h1H,(H,8,9)(H,11,12,13)(H3,5,6,7,10)
InChIKeyAEZDMQHRDDTBIQ-UHFFFAOYSA-N
MW226.17 g/mol
LogP-2.48
Rot. Bonds3

About 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid

3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid (PubChem CID 174570131) has the molecular formula C4H6N2O7S and a molecular weight of 226.17 g/mol. Its IUPAC name is 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid
PubChem CID174570131
Molecular FormulaC4H6N2O7S
Molecular Weight226.17 g/mol
Exact Mass225.99
IUPAC Name3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid
SMILESNC(=O)NC(=O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6N2O7S/c5-4(10)6-2(7)1(3(8)9)14(11,12)13/h1H,(H,8,9)(H,11,12,13)(H3,5,6,7,10)
InChIKeyAEZDMQHRDDTBIQ-UHFFFAOYSA-N
XLogP-2.48
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 5-2.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-methylpropanamide
CID 541584
2-methylidene-3-sulfobutanedioic acid
CID 174404330
2-ethylidene-3-sulfobutanedioic acid
CID 173449055
4-(carbamoylamino)-2-methyl-4-oxobutanoic acid
CID 59595785
N-carbamoyl-2-(methylamino)propanamide
CID 43086023
hydroxyurea;sulfuric acid
CID 170163620
CID 118590953
CID 118590953
carbamoylurea;fluoroform
CID 174631914
carbamoylcarbamic acid;carbamoylurea
CID 15920414
(4S)-4-amino-5-(carbamoylamino)-5-oxopentanoic acid
CID 54163471
3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
CID 64914905
2-amino-N-carbamoylbutanediamide
CID 79194218

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid?
The IUPAC name of 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid (CID 174570131) is 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid.
What is the SMILES notation for 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid?
The canonical SMILES for 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid is NC(=O)NC(=O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid?
The InChIKey is AEZDMQHRDDTBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O7S/c5-4(10)6-2(7)1(3(8)9)14(11,12)13/h1H,(H,8,9)(H,11,12,13)(H3,5,6,7,10).
What are the key properties of 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid?
3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid has a molecular weight of 226.17 g/mol, XLogP of -2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-3-oxo-2-sulfopropanoic acid is sourced from PubChem (CID 174570131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).