benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate

C15H20N2O5 — CID 20759879

IUPACbenzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate
SMILESCC(O)C(NC(=O)OCc1ccccc1)C(=O)NCCC=O
InChIInChI=1S/C15H20N2O5/c1-11(19)13(14(20)16-8-5-9-18)17-15(21)22-10-12-6-3-2-4-7-12/h2-4,6-7,9,11,13,19H,5,8,10H2,1H3,(H,16,20)(H,17,21)
InChIKeyIOVABHXMSBTYJL-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.37
Rot. Bonds8

About benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate

benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate (PubChem CID 20759879) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate
PubChem CID20759879
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namebenzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate
SMILESCC(O)C(NC(=O)OCc1ccccc1)C(=O)NCCC=O
InChIInChI=1S/C15H20N2O5/c1-11(19)13(14(20)16-8-5-9-18)17-15(21)22-10-12-6-3-2-4-7-12/h2-4,6-7,9,11,13,19H,5,8,10H2,1H3,(H,16,20)(H,17,21)
InChIKeyIOVABHXMSBTYJL-UHFFFAOYSA-N
XLogP0.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
benzyl N-[(2S,3R)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 131878189
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate (CID 20759879) is benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate is CC(O)C(NC(=O)OCc1ccccc1)C(=O)NCCC=O.
What is the InChIKey of benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate?
The InChIKey is IOVABHXMSBTYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-11(19)13(14(20)16-8-5-9-18)17-15(21)22-10-12-6-3-2-4-7-12/h2-4,6-7,9,11,13,19H,5,8,10H2,1H3,(H,16,20)(H,17,21).
What are the key properties of benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate?
benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate has a molecular weight of 308.33 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate is sourced from PubChem (CID 20759879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).