[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid

C21H28N2O3 — CID 68608862

IUPAC[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCCCc1ccccc1
InChIInChI=1S/C21H28N2O3/c24-20(16-22-14-8-7-11-17-9-3-1-4-10-17)19(23-21(25)26)15-18-12-5-2-6-13-18/h1-6,9-10,12-13,19-20,22-24H,7-8,11,14-16H2,(H,25,26)/t19-,20+/m0/s1
InChIKeyVNPOGHUKSMMTHR-VQTJNVASSA-N
MW356.47 g/mol
LogP2.84
Rot. Bonds11

About [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid

[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid (PubChem CID 68608862) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
PubChem CID68608862
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCCCc1ccccc1
InChIInChI=1S/C21H28N2O3/c24-20(16-22-14-8-7-11-17-9-3-1-4-10-17)19(23-21(25)26)15-18-12-5-2-6-13-18/h1-6,9-10,12-13,19-20,22-24H,7-8,11,14-16H2,(H,25,26)/t19-,20+/m0/s1
InChIKeyVNPOGHUKSMMTHR-VQTJNVASSA-N
XLogP2.84
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic 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

[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66606024
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 68611585
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol
CID 114093415
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
CID 67677545
[(2S,3R)-3-hydroxy-1-phenyl-4-(1,3-thiazol-5-ylmethylamino)butan-2-yl]carbamic acid
CID 70146045

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid (CID 68608862) is [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCCCc1ccccc1.
What is the InChIKey of [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid?
The InChIKey is VNPOGHUKSMMTHR-VQTJNVASSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-20(16-22-14-8-7-11-17-9-3-1-4-10-17)19(23-21(25)26)15-18-12-5-2-6-13-18/h1-6,9-10,12-13,19-20,22-24H,7-8,11,14-16H2,(H,25,26)/t19-,20+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid?
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid has a molecular weight of 356.47 g/mol, XLogP of 2.84, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 68608862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).