benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate

C13H19NO6 — CID 174458411

IUPACbenzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
SMILESCCOC(=O)NC(CO)C(=O)OCc1ccccc1.O
InChIInChI=1S/C13H17NO5.H2O/c1-2-18-13(17)14-11(8-15)12(16)19-9-10-6-4-3-5-7-10;/h3-7,11,15H,2,8-9H2,1H3,(H,14,17);1H2
InChIKeySAPSRIODYLDEDV-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.01
Rot. Bonds6

About benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate

benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate (PubChem CID 174458411) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate.

Molecular Properties

Compound Namebenzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
PubChem CID174458411
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namebenzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
SMILESCCOC(=O)NC(CO)C(=O)OCc1ccccc1.O
InChIInChI=1S/C13H17NO5.H2O/c1-2-18-13(17)14-11(8-15)12(16)19-9-10-6-4-3-5-7-10;/h3-7,11,15H,2,8-9H2,1H3,(H,14,17);1H2
InChIKeySAPSRIODYLDEDV-UHFFFAOYSA-N
XLogP0.01
TPSA116.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436
benzyl (2R)-2-(ethylamino)-3-hydroxypropanoate
CID 154332295
ethyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 53344986
[2-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-methylpropan-2-yl]oxy-2-methylpropyl] (2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 154146913
2-aminoacetamide;benzyl 3-hydroxy-2-(propanoylamino)propanoate
CID 143560156
methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 10927865

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate?
The IUPAC name of benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate (CID 174458411) is benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate.
What is the SMILES notation for benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate?
The canonical SMILES for benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate is CCOC(=O)NC(CO)C(=O)OCc1ccccc1.O.
What is the InChIKey of benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate?
The InChIKey is SAPSRIODYLDEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5.H2O/c1-2-18-13(17)14-11(8-15)12(16)19-9-10-6-4-3-5-7-10;/h3-7,11,15H,2,8-9H2,1H3,(H,14,17);1H2.
What are the key properties of benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate?
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate has a molecular weight of 285.30 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate is sourced from PubChem (CID 174458411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).