[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C17H26N2O3 — CID 66606024

IUPAC[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESC=CCCCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C17H26N2O3/c1-2-3-4-8-11-18-13-16(20)15(19-17(21)22)12-14-9-6-5-7-10-14/h2,5-7,9-10,15-16,18-20H,1,3-4,8,11-13H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyNPOLKSXBFDGDDI-JKSUJKDBSA-N
MW306.41 g/mol
LogP2.17
Rot. Bonds11

About [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 66606024) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID66606024
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESC=CCCCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C17H26N2O3/c1-2-3-4-8-11-18-13-16(20)15(19-17(21)22)12-14-9-6-5-7-10-14/h2,5-7,9-10,15-16,18-20H,1,3-4,8,11-13H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyNPOLKSXBFDGDDI-JKSUJKDBSA-N
XLogP2.17
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-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)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
[(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-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol
CID 102463984
[(2S,3R)-3-hydroxy-1-phenyl-4-(1,3-thiazol-5-ylmethylamino)butan-2-yl]carbamic acid
CID 70146045
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 66606024) is [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is C=CCCCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is NPOLKSXBFDGDDI-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-2-3-4-8-11-18-13-16(20)15(19-17(21)22)12-14-9-6-5-7-10-14/h2,5-7,9-10,15-16,18-20H,1,3-4,8,11-13H2,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 306.41 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66606024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).