(2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)

C27H35ClN2O7S2 — CID 172838283

IUPAC(2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1cccc(Cl)c1)[C@H](O)CNC1CC1
InChIInChI=1S/C13H19ClN2O.2C7H8O3S/c14-10-3-1-2-9(6-10)7-12(15)13(17)8-16-11-4-5-11;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6,11-13,16-17H,4-5,7-8,15H2;2*2-5H,1H3,(H,8,9,10)/t12-,13+;;/m0../s1
InChIKeyWLJPPTMZPAOCBO-CQSOCPNPSA-N
MW599.17 g/mol
LogP3.81
Rot. Bonds8

About (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)

(2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid) (PubChem CID 172838283) has the molecular formula C27H35ClN2O7S2 and a molecular weight of 599.17 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)
PubChem CID172838283
Molecular FormulaC27H35ClN2O7S2
Molecular Weight599.17 g/mol
Exact Mass598.16
IUPAC Name(2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1cccc(Cl)c1)[C@H](O)CNC1CC1
InChIInChI=1S/C13H19ClN2O.2C7H8O3S/c14-10-3-1-2-9(6-10)7-12(15)13(17)8-16-11-4-5-11;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6,11-13,16-17H,4-5,7-8,15H2;2*2-5H,1H3,(H,8,9,10)/t12-,13+;;/m0../s1
InChIKeyWLJPPTMZPAOCBO-CQSOCPNPSA-N
XLogP3.81
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.17
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic 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

(2R,3S)-3-amino-4-(3-chlorophenyl)-1-(oxan-4-ylamino)butan-2-ol
CID 161499229
N-[2,3-bis(3-chlorophenyl)propyl]cyclopropanamine
CID 79433698
N-[2-[(3-chlorophenyl)methyl]-3-ethoxypropyl]cyclopropanamine
CID 113361839
N-(3-chlorophenyl)-1-(cyclopropylamino)propane-2-sulfonamide
CID 106060415
N-[2-[(3-chlorophenyl)methyl]octyl]cyclopropanamine
CID 63521924
3-amino-1-(3-chlorophenyl)butan-2-ol
CID 82397554
N-[2-[(3-chlorophenyl)methyl]-3-(furan-3-yl)propyl]cyclopropanamine
CID 83183192
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198281
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596519
2-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpropanamide
CID 47206565

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid) (CID 172838283) is (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1cccc(Cl)c1)[C@H](O)CNC1CC1.
What is the InChIKey of (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)?
The InChIKey is WLJPPTMZPAOCBO-CQSOCPNPSA-N. The full InChI is InChI=1S/C13H19ClN2O.2C7H8O3S/c14-10-3-1-2-9(6-10)7-12(15)13(17)8-16-11-4-5-11;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6,11-13,16-17H,4-5,7-8,15H2;2*2-5H,1H3,(H,8,9,10)/t12-,13+;;/m0../s1.
What are the key properties of (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid)?
(2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid) has a molecular weight of 599.17 g/mol, XLogP of 3.81, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3-chlorophenyl)-1-(cyclopropylamino)butan-2-ol;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 172838283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).