(2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid

C19H30BClN2O4 — CID 66832880

IUPAC(2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid
SMILESN[C@](CCCCB(O)O)(C(=O)O)C1CCC(NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H30BClN2O4/c21-16-7-3-14(4-8-16)13-23-17-9-5-15(6-10-17)19(22,18(24)25)11-1-2-12-20(26)27/h3-4,7-8,15,17,23,26-27H,1-2,5-6,9-13,22H2,(H,24,25)/t15?,17?,19-/m0/s1
InChIKeyUEAPRTMJRWMOIU-KVWWFHCMSA-N
MW396.72 g/mol
LogP2.41
Rot. Bonds10

About (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid

(2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid (PubChem CID 66832880) has the molecular formula C19H30BClN2O4 and a molecular weight of 396.72 g/mol. Its IUPAC name is (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid
PubChem CID66832880
Molecular FormulaC19H30BClN2O4
Molecular Weight396.72 g/mol
Exact Mass396.20
IUPAC Name(2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid
SMILESN[C@](CCCCB(O)O)(C(=O)O)C1CCC(NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H30BClN2O4/c21-16-7-3-14(4-8-16)13-23-17-9-5-15(6-10-17)19(22,18(24)25)11-1-2-12-20(26)27/h3-4,7-8,15,17,23,26-27H,1-2,5-6,9-13,22H2,(H,24,25)/t15?,17?,19-/m0/s1
InChIKeyUEAPRTMJRWMOIU-KVWWFHCMSA-N
XLogP2.41
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.72
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
CID 78109867
(2S)-2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 66832881
2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid
CID 87173179
2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid
CID 175103955
(2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid
CID 142316727
2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid
CID 71554091
2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid
CID 71553826
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
CID 140831266
2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 66833018
2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 66832969
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 67451952
2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
CID 66833419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid (CID 66832880) is (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid is N[C@](CCCCB(O)O)(C(=O)O)C1CCC(NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid?
The InChIKey is UEAPRTMJRWMOIU-KVWWFHCMSA-N. The full InChI is InChI=1S/C19H30BClN2O4/c21-16-7-3-14(4-8-16)13-23-17-9-5-15(6-10-17)19(22,18(24)25)11-1-2-12-20(26)27/h3-4,7-8,15,17,23,26-27H,1-2,5-6,9-13,22H2,(H,24,25)/t15?,17?,19-/m0/s1.
What are the key properties of (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid?
(2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid has a molecular weight of 396.72 g/mol, XLogP of 2.41, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-borono-2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid is sourced from PubChem (CID 66832880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).