ethyl (2S)-2-(propan-2-ylamino)propanoate

C8H17NO2 — CID 45086712

IUPACethyl (2S)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)[C@H](C)NC(C)C
InChIInChI=1S/C8H17NO2/c1-5-11-8(10)7(4)9-6(2)3/h6-7,9H,5H2,1-4H3/t7-/m0/s1
InChIKeyJBIONIMUHCHUOW-ZETCQYMHSA-N
MW159.23 g/mol
LogP0.94
Rot. Bonds4

About ethyl (2S)-2-(propan-2-ylamino)propanoate

ethyl (2S)-2-(propan-2-ylamino)propanoate (PubChem CID 45086712) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is ethyl (2S)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(propan-2-ylamino)propanoate
PubChem CID45086712
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Nameethyl (2S)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)[C@H](C)NC(C)C
InChIInChI=1S/C8H17NO2/c1-5-11-8(10)7(4)9-6(2)3/h6-7,9H,5H2,1-4H3/t7-/m0/s1
InChIKeyJBIONIMUHCHUOW-ZETCQYMHSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067349
ethyl 2-(3-ethylpentan-2-ylamino)propanoate
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3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
ethyl 2-(1-cyclobutylethylamino)propanoate
CID 115766406
ethyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81393902
ethyl 2-(fluoroamino)propanoate
CID 89108988
ethyl (2R)-2-(methylamino)propanoate;hydrochloride
CID 138987649
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl (2S)-2-acetamidopropanoate
CID 11805045
(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 18597313
ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
CID 102905223
ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]propanoate
CID 61498920

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl (2S)-2-(propan-2-ylamino)propanoate (CID 45086712) is ethyl (2S)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(propan-2-ylamino)propanoate is CCOC(=O)[C@H](C)NC(C)C.
What is the InChIKey of ethyl (2S)-2-(propan-2-ylamino)propanoate?
The InChIKey is JBIONIMUHCHUOW-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2/c1-5-11-8(10)7(4)9-6(2)3/h6-7,9H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-(propan-2-ylamino)propanoate?
ethyl (2S)-2-(propan-2-ylamino)propanoate has a molecular weight of 159.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 45086712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).