2-(carbamoylamino)-2-chloroacetic acid

C3H5ClN2O3 — CID 171618791

IUPAC2-(carbamoylamino)-2-chloroacetic acid
SMILESNC(=O)NC(Cl)C(=O)O
InChIInChI=1S/C3H5ClN2O3/c4-1(2(7)8)6-3(5)9/h1H,(H,7,8)(H3,5,6,9)
InChIKeyLURBLMFPAZOYDS-UHFFFAOYSA-N
MW152.54 g/mol
LogP-0.70
Rot. Bonds2

About 2-(carbamoylamino)-2-chloroacetic acid

2-(carbamoylamino)-2-chloroacetic acid (PubChem CID 171618791) has the molecular formula C3H5ClN2O3 and a molecular weight of 152.54 g/mol. Its IUPAC name is 2-(carbamoylamino)-2-chloroacetic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-2-chloroacetic acid
PubChem CID171618791
Molecular FormulaC3H5ClN2O3
Molecular Weight152.54 g/mol
Exact Mass152.00
IUPAC Name2-(carbamoylamino)-2-chloroacetic acid
SMILESNC(=O)NC(Cl)C(=O)O
InChIInChI=1S/C3H5ClN2O3/c4-1(2(7)8)6-3(5)9/h1H,(H,7,8)(H3,5,6,9)
InChIKeyLURBLMFPAZOYDS-UHFFFAOYSA-N
XLogP-0.70
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.54
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

dichloromethylurea
CID 23083847
chloro 2-(carbamoylamino)-2-chloroacetate
CID 174668904
CID 174427848
CID 174427848
bis(carbamoylamino)methylphosphonic acid
CID 88731403
(2S)-2-(carbamoylamino)-2-methylsulfanylacetic acid
CID 93495433
3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid
CID 139034450
2-(tert-butylamino)-2-chloroacetic acid
CID 142800381
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
[1-(carbamoylamino)-2-methylpropyl]urea
CID 22478

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-2-chloroacetic acid?
The IUPAC name of 2-(carbamoylamino)-2-chloroacetic acid (CID 171618791) is 2-(carbamoylamino)-2-chloroacetic acid.
What is the SMILES notation for 2-(carbamoylamino)-2-chloroacetic acid?
The canonical SMILES for 2-(carbamoylamino)-2-chloroacetic acid is NC(=O)NC(Cl)C(=O)O.
What is the InChIKey of 2-(carbamoylamino)-2-chloroacetic acid?
The InChIKey is LURBLMFPAZOYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN2O3/c4-1(2(7)8)6-3(5)9/h1H,(H,7,8)(H3,5,6,9).
What are the key properties of 2-(carbamoylamino)-2-chloroacetic acid?
2-(carbamoylamino)-2-chloroacetic acid has a molecular weight of 152.54 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-2-chloroacetic acid is sourced from PubChem (CID 171618791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).