ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate

C10H21NO5 — CID 107852404

IUPACethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate
SMILESCCOC(=O)C(CC)NC(CO)(CO)CO
InChIInChI=1S/C10H21NO5/c1-3-8(9(15)16-4-2)11-10(5-12,6-13)7-14/h8,11-14H,3-7H2,1-2H3
InChIKeyANOLEHIWUCGACU-UHFFFAOYSA-N
MW235.28 g/mol
LogP-1.37
Rot. Bonds8

About ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate

ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate (PubChem CID 107852404) has the molecular formula C10H21NO5 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate
PubChem CID107852404
Molecular FormulaC10H21NO5
Molecular Weight235.28 g/mol
Exact Mass235.14
IUPAC Nameethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate
SMILESCCOC(=O)C(CC)NC(CO)(CO)CO
InChIInChI=1S/C10H21NO5/c1-3-8(9(15)16-4-2)11-10(5-12,6-13)7-14/h8,11-14H,3-7H2,1-2H3
InChIKeyANOLEHIWUCGACU-UHFFFAOYSA-N
XLogP-1.37
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(phosphanylamino)butanoate
CID 89105110
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate
CID 62517964
ethyl 2-(ethenylamino)butanoate
CID 144998787
ethyl 2-(2-ethoxyethylamino)butanoate
CID 64668942
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate
CID 64668159
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 18320032
ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate
CID 104696264
ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
CID 59740172
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate?
The IUPAC name of ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate (CID 107852404) is ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate?
The canonical SMILES for ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate is CCOC(=O)C(CC)NC(CO)(CO)CO.
What is the InChIKey of ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate?
The InChIKey is ANOLEHIWUCGACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5/c1-3-8(9(15)16-4-2)11-10(5-12,6-13)7-14/h8,11-14H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate?
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate has a molecular weight of 235.28 g/mol, XLogP of -1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate is sourced from PubChem (CID 107852404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).