ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate

C10H21NO3 — CID 46217227

IUPACethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate
SMILESCCOC(=O)[C@@H](NCC(C)C)[C@@H](C)O
InChIInChI=1S/C10H21NO3/c1-5-14-10(13)9(8(4)12)11-6-7(2)3/h7-9,11-12H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyIYMOEKQJKIKNJI-BDAKNGLRSA-N
MW203.28 g/mol
LogP0.54
Rot. Bonds6

About ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate

ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate (PubChem CID 46217227) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate
PubChem CID46217227
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Nameethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate
SMILESCCOC(=O)[C@@H](NCC(C)C)[C@@H](C)O
InChIInChI=1S/C10H21NO3/c1-5-14-10(13)9(8(4)12)11-6-7(2)3/h7-9,11-12H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyIYMOEKQJKIKNJI-BDAKNGLRSA-N
XLogP0.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one
CID 158144524
(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 139430355
ethyl 3-hydroxy-2-(2-methylpropylamino)propanoate
CID 104711257
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
methyl 3-ethyl-2-(2-methylpropylamino)pentanoate
CID 61317915
diethyl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067349
ethyl 2-(2-methylpropylamino)nonanoate
CID 55224125
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
CID 11275944
ethyl 2-[(3-amino-2-methyl-3-oxopropyl)amino]propanoate
CID 61498686
ethyl 2-hydroxypropanoate;sulfane
CID 162209332

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate (CID 46217227) is ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate is CCOC(=O)[C@@H](NCC(C)C)[C@@H](C)O.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate?
The InChIKey is IYMOEKQJKIKNJI-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H21NO3/c1-5-14-10(13)9(8(4)12)11-6-7(2)3/h7-9,11-12H,5-6H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate?
ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate has a molecular weight of 203.28 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate is sourced from PubChem (CID 46217227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).