ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate

C7H12Cl2N2O4 — CID 142629289

IUPACethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(NC(=O)CN)C(Cl)Cl
InChIInChI=1S/C7H12Cl2N2O4/c1-2-15-6(13)7(14,5(8)9)11-4(12)3-10/h5,14H,2-3,10H2,1H3,(H,11,12)
InChIKeyRXVKXBROVRSBPL-UHFFFAOYSA-N
MW259.09 g/mol
LogP-0.88
Rot. Bonds5

About ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate

ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate (PubChem CID 142629289) has the molecular formula C7H12Cl2N2O4 and a molecular weight of 259.09 g/mol. Its IUPAC name is ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate
PubChem CID142629289
Molecular FormulaC7H12Cl2N2O4
Molecular Weight259.09 g/mol
Exact Mass258.02
IUPAC Nameethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(NC(=O)CN)C(Cl)Cl
InChIInChI=1S/C7H12Cl2N2O4/c1-2-15-6(13)7(14,5(8)9)11-4(12)3-10/h5,14H,2-3,10H2,1H3,(H,11,12)
InChIKeyRXVKXBROVRSBPL-UHFFFAOYSA-N
XLogP-0.88
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate
CID 88603843
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
chloroform;ethyl acetate
CID 173321498
methyl 3-[(2-aminoacetyl)amino]-3-ethylpentanoate
CID 119344213
ethyl 2,2-dichloro-3,3-diethoxypropanoate
CID 14926947
methyl 3-[(2-aminoacetyl)amino]-3-ethylpentanoate;hydrochloride
CID 119344212
acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate
CID 142668448
ethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetate
CID 7020070
ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 545806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate (CID 142629289) is ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate is CCOC(=O)C(O)(NC(=O)CN)C(Cl)Cl.
What is the InChIKey of ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate?
The InChIKey is RXVKXBROVRSBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2N2O4/c1-2-15-6(13)7(14,5(8)9)11-4(12)3-10/h5,14H,2-3,10H2,1H3,(H,11,12).
What are the key properties of ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate?
ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate has a molecular weight of 259.09 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-aminoacetyl)amino]-3,3-dichloro-2-hydroxypropanoate is sourced from PubChem (CID 142629289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).