ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate

C8H16N2O4 — CID 58630020

IUPACethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate
SMILESCCNC(=O)N[C@@H](CO)C(=O)OCC
InChIInChI=1S/C8H16N2O4/c1-3-9-8(13)10-6(5-11)7(12)14-4-2/h6,11H,3-5H2,1-2H3,(H2,9,10,13)/t6-/m0/s1
InChIKeyMRDHOXRJSSLRBV-LURJTMIESA-N
MW204.23 g/mol
LogP-0.77
Rot. Bonds5

About ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate

ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate (PubChem CID 58630020) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate
PubChem CID58630020
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Nameethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate
SMILESCCNC(=O)N[C@@H](CO)C(=O)OCC
InChIInChI=1S/C8H16N2O4/c1-3-9-8(13)10-6(5-11)7(12)14-4-2/h6,11H,3-5H2,1-2H3,(H2,9,10,13)/t6-/m0/s1
InChIKeyMRDHOXRJSSLRBV-LURJTMIESA-N
XLogP-0.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate (CID 58630020) is ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate is CCNC(=O)N[C@@H](CO)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate?
The InChIKey is MRDHOXRJSSLRBV-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O4/c1-3-9-8(13)10-6(5-11)7(12)14-4-2/h6,11H,3-5H2,1-2H3,(H2,9,10,13)/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate?
ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate has a molecular weight of 204.23 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(ethylcarbamoylamino)-3-hydroxypropanoate is sourced from PubChem (CID 58630020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).