ethoxycarbonyl (2S)-2-aminopropanoate

C6H11NO4 — CID 57068155

IUPACethoxycarbonyl (2S)-2-aminopropanoate
SMILESCCOC(=O)OC(=O)[C@H](C)N
InChIInChI=1S/C6H11NO4/c1-3-10-6(9)11-5(8)4(2)7/h4H,3,7H2,1-2H3/t4-/m0/s1
InChIKeyDGFPUDPHJRBFDW-BYPYZUCNSA-N
MW161.16 g/mol
LogP0.03
Rot. Bonds2

About ethoxycarbonyl (2S)-2-aminopropanoate

ethoxycarbonyl (2S)-2-aminopropanoate (PubChem CID 57068155) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is ethoxycarbonyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Nameethoxycarbonyl (2S)-2-aminopropanoate
PubChem CID57068155
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Nameethoxycarbonyl (2S)-2-aminopropanoate
SMILESCCOC(=O)OC(=O)[C@H](C)N
InChIInChI=1S/C6H11NO4/c1-3-10-6(9)11-5(8)4(2)7/h4H,3,7H2,1-2H3/t4-/m0/s1
InChIKeyDGFPUDPHJRBFDW-BYPYZUCNSA-N
XLogP0.03
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
CID 54111393
ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride
CID 174735875
ethyl (2S)-2-aminopropanoate;molecular hydrogen
CID 145195719
ethoxycarbonyl 2-acetamidopropanoate
CID 54522375
ethoxycarbonyl acetate
CID 169432619
ethoxycarbonyl 2,6-dimethylheptanoate
CID 169438954
bis(2-aminopropanoyl) butanedioate
CID 90109701
CID 175796855
CID 175796855
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
[(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate
CID 57005040

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl (2S)-2-aminopropanoate?
The IUPAC name of ethoxycarbonyl (2S)-2-aminopropanoate (CID 57068155) is ethoxycarbonyl (2S)-2-aminopropanoate.
What is the SMILES notation for ethoxycarbonyl (2S)-2-aminopropanoate?
The canonical SMILES for ethoxycarbonyl (2S)-2-aminopropanoate is CCOC(=O)OC(=O)[C@H](C)N.
What is the InChIKey of ethoxycarbonyl (2S)-2-aminopropanoate?
The InChIKey is DGFPUDPHJRBFDW-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3-10-6(9)11-5(8)4(2)7/h4H,3,7H2,1-2H3/t4-/m0/s1.
What are the key properties of ethoxycarbonyl (2S)-2-aminopropanoate?
ethoxycarbonyl (2S)-2-aminopropanoate has a molecular weight of 161.16 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (2S)-2-aminopropanoate is sourced from PubChem (CID 57068155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).