methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid

C15H23BN2O4 — CID 174089107

IUPACmethyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid
SMILESCB(O)NCCCCC(C=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H23BN2O4/c1-16(21)17-10-6-5-9-14(11-19)18-15(20)22-12-13-7-3-2-4-8-13/h2-4,7-8,11,14,17,21H,5-6,9-10,12H2,1H3,(H,18,20)
InChIKeyPXTSSBQVSVPTNG-UHFFFAOYSA-N
MW306.17 g/mol
LogP1.35
Rot. Bonds10

About methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid

methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid (PubChem CID 174089107) has the molecular formula C15H23BN2O4 and a molecular weight of 306.17 g/mol. Its IUPAC name is methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid.

Molecular Properties

Compound Namemethyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid
PubChem CID174089107
Molecular FormulaC15H23BN2O4
Molecular Weight306.17 g/mol
Exact Mass306.18
IUPAC Namemethyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid
SMILESCB(O)NCCCCC(C=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H23BN2O4/c1-16(21)17-10-6-5-9-14(11-19)18-15(20)22-12-13-7-3-2-4-8-13/h2-4,7-8,11,14,17,21H,5-6,9-10,12H2,1H3,(H,18,20)
InChIKeyPXTSSBQVSVPTNG-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 51.35
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14488967
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 11754711
benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
CID 54196079
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312

Frequently Asked Questions

What is the IUPAC name of methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid?
The IUPAC name of methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid (CID 174089107) is methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid.
What is the SMILES notation for methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid?
The canonical SMILES for methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid is CB(O)NCCCCC(C=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid?
The InChIKey is PXTSSBQVSVPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O4/c1-16(21)17-10-6-5-9-14(11-19)18-15(20)22-12-13-7-3-2-4-8-13/h2-4,7-8,11,14,17,21H,5-6,9-10,12H2,1H3,(H,18,20).
What are the key properties of methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid?
methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid has a molecular weight of 306.17 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid is sourced from PubChem (CID 174089107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).