[1-(carboxyamino)-2-oxopropyl]carbamic acid

C5H8N2O5 — CID 87759317

IUPAC[1-(carboxyamino)-2-oxopropyl]carbamic acid
SMILESCC(=O)C(NC(=O)O)NC(=O)O
InChIInChI=1S/C5H8N2O5/c1-2(8)3(6-4(9)10)7-5(11)12/h3,6-7H,1H3,(H,9,10)(H,11,12)
InChIKeyFEXJKSQQWGUAAD-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.56
Rot. Bonds3

About [1-(carboxyamino)-2-oxopropyl]carbamic acid

[1-(carboxyamino)-2-oxopropyl]carbamic acid (PubChem CID 87759317) has the molecular formula C5H8N2O5 and a molecular weight of 176.13 g/mol. Its IUPAC name is [1-(carboxyamino)-2-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[1-(carboxyamino)-2-oxopropyl]carbamic acid
PubChem CID87759317
Molecular FormulaC5H8N2O5
Molecular Weight176.13 g/mol
Exact Mass176.04
IUPAC Name[1-(carboxyamino)-2-oxopropyl]carbamic acid
SMILESCC(=O)C(NC(=O)O)NC(=O)O
InChIInChI=1S/C5H8N2O5/c1-2(8)3(6-4(9)10)7-5(11)12/h3,6-7H,1H3,(H,9,10)(H,11,12)
InChIKeyFEXJKSQQWGUAAD-UHFFFAOYSA-N
XLogP-0.56
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclopentane;propan-2-ylcarbamic acid
CID 169143516
2-oxoheptan-3-ylcarbamic acid
CID 87957715
methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate
CID 54325209
[(2R)-1-amino-1-oxopropan-2-yl]carbamic acid
CID 66814352
[(2S)-1-hydroxypropan-2-yl]carbamic acid
CID 87508114
7-(carboxyamino)octan-2-ylcarbamic acid
CID 146545695
[1-(cyanoamino)-2-oxopropyl]cyanamide
CID 140807672
[(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid
CID 87563946
3-(carboxyamino)-5-methylhexanoic acid
CID 174574418
N-(3-oxobutan-2-yl)propanamide
CID 22943760
[(2S)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 151056866
[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 129021869

Frequently Asked Questions

What is the IUPAC name of [1-(carboxyamino)-2-oxopropyl]carbamic acid?
The IUPAC name of [1-(carboxyamino)-2-oxopropyl]carbamic acid (CID 87759317) is [1-(carboxyamino)-2-oxopropyl]carbamic acid.
What is the SMILES notation for [1-(carboxyamino)-2-oxopropyl]carbamic acid?
The canonical SMILES for [1-(carboxyamino)-2-oxopropyl]carbamic acid is CC(=O)C(NC(=O)O)NC(=O)O.
What is the InChIKey of [1-(carboxyamino)-2-oxopropyl]carbamic acid?
The InChIKey is FEXJKSQQWGUAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O5/c1-2(8)3(6-4(9)10)7-5(11)12/h3,6-7H,1H3,(H,9,10)(H,11,12).
What are the key properties of [1-(carboxyamino)-2-oxopropyl]carbamic acid?
[1-(carboxyamino)-2-oxopropyl]carbamic acid has a molecular weight of 176.13 g/mol, XLogP of -0.56, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carboxyamino)-2-oxopropyl]carbamic acid is sourced from PubChem (CID 87759317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).