[(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid

C14H17BN2O3 — CID 174022004

IUPAC[(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid
SMILESNC(=O)C[C@H](NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C14H17BN2O3/c16-14(18)8-13(15(19)20)17-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17,19-20H,8-9H2,(H2,16,18)/t13-/m0/s1
InChIKeyKLPORFKPYMOMLM-ZDUSSCGKSA-N
MW272.11 g/mol
LogP0.19
Rot. Bonds6

About [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid

[(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid (PubChem CID 174022004) has the molecular formula C14H17BN2O3 and a molecular weight of 272.11 g/mol. Its IUPAC name is [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid
PubChem CID174022004
Molecular FormulaC14H17BN2O3
Molecular Weight272.11 g/mol
Exact Mass272.13
IUPAC Name[(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid
SMILESNC(=O)C[C@H](NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C14H17BN2O3/c16-14(18)8-13(15(19)20)17-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17,19-20H,8-9H2,(H2,16,18)/t13-/m0/s1
InChIKeyKLPORFKPYMOMLM-ZDUSSCGKSA-N
XLogP0.19
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
3-amino-5-naphthalen-2-yl-4-oxopentanamide
CID 157121137
2-[4-(naphthalen-2-ylmethylamino)phenyl]acetamide
CID 174611975
methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
CID 129401896
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
N'-(naphthalen-2-ylmethyl)methanediamine
CID 115225812
3-methyl-N-(naphthalen-2-ylmethyl)butan-2-amine
CID 43085087
2-[(2-naphthalen-2-ylacetyl)amino]propanediamide
CID 134011808
N-(2-amino-2-oxoethyl)-2-naphthalen-2-ylacetamide
CID 9296472
2-amino-3-(naphthalen-2-ylmethylamino)propanoic acid
CID 115240733
3-naphthalen-2-yl-2-oxopropanamide
CID 57061050
N-(naphthalen-2-ylmethyl)-2-oxoacetamide
CID 54357597

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid?
The IUPAC name of [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid (CID 174022004) is [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid.
What is the SMILES notation for [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid?
The canonical SMILES for [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid is NC(=O)C[C@H](NCc1ccc2ccccc2c1)B(O)O.
What is the InChIKey of [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid?
The InChIKey is KLPORFKPYMOMLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17BN2O3/c16-14(18)8-13(15(19)20)17-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17,19-20H,8-9H2,(H2,16,18)/t13-/m0/s1.
What are the key properties of [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid?
[(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid has a molecular weight of 272.11 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-amino-1-(naphthalen-2-ylmethylamino)-3-oxopropyl]boronic acid is sourced from PubChem (CID 174022004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).