[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid

C18H23BN2O3 — CID 169082281

IUPAC[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid
SMILESN[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C18H23BN2O3/c20-17(13-15-8-10-16(11-9-15)19(23)24)18(22)21-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,23-24H,4,7,12-13,20H2,(H,21,22)/t17-/m0/s1
InChIKeyDTAWVRFHLXYRRQ-KRWDZBQOSA-N
MW326.21 g/mol
LogP-0.01
Rot. Bonds8

About [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid

[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid (PubChem CID 169082281) has the molecular formula C18H23BN2O3 and a molecular weight of 326.21 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid
PubChem CID169082281
Molecular FormulaC18H23BN2O3
Molecular Weight326.21 g/mol
Exact Mass326.18
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid
SMILESN[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C18H23BN2O3/c20-17(13-15-8-10-16(11-9-15)19(23)24)18(22)21-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,23-24H,4,7,12-13,20H2,(H,21,22)/t17-/m0/s1
InChIKeyDTAWVRFHLXYRRQ-KRWDZBQOSA-N
XLogP-0.01
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119326873
(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119306736
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10388888
(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 13419955

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid?
The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid (CID 169082281) is [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid is N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NCCCc1ccccc1.
What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid?
The InChIKey is DTAWVRFHLXYRRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23BN2O3/c20-17(13-15-8-10-16(11-9-15)19(23)24)18(22)21-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,23-24H,4,7,12-13,20H2,(H,21,22)/t17-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid?
[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid has a molecular weight of 326.21 g/mol, XLogP of -0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid is sourced from PubChem (CID 169082281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).