ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate

C11H22N2O3 — CID 100740683

IUPACethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)NC(=O)NC(C)C
InChIInChI=1S/C11H22N2O3/c1-6-16-10(14)8(4)9(5)13-11(15)12-7(2)3/h7-9H,6H2,1-5H3,(H2,12,13,15)/t8-,9+/m1/s1
InChIKeyGXNLHUITWSSTIZ-BDAKNGLRSA-N
MW230.31 g/mol
LogP1.28
Rot. Bonds5

About ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate

ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate (PubChem CID 100740683) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate
PubChem CID100740683
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nameethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)NC(=O)NC(C)C
InChIInChI=1S/C11H22N2O3/c1-6-16-10(14)8(4)9(5)13-11(15)12-7(2)3/h7-9H,6H2,1-5H3,(H2,12,13,15)/t8-,9+/m1/s1
InChIKeyGXNLHUITWSSTIZ-BDAKNGLRSA-N
XLogP1.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylpentan-2-yl)-3-propan-2-ylurea
CID 115591147
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
CID 99783914
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate?
The IUPAC name of ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate (CID 100740683) is ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate.
What is the SMILES notation for ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate?
The canonical SMILES for ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate is CCOC(=O)[C@H](C)[C@H](C)NC(=O)NC(C)C.
What is the InChIKey of ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate?
The InChIKey is GXNLHUITWSSTIZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-6-16-10(14)8(4)9(5)13-11(15)12-7(2)3/h7-9H,6H2,1-5H3,(H2,12,13,15)/t8-,9+/m1/s1.
What are the key properties of ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate?
ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate has a molecular weight of 230.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate is sourced from PubChem (CID 100740683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).