[(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate

C11H18N2O3 — CID 142770714

IUPAC[(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate
SMILESC#CC[C@H](OC(=O)NC(C)(C)C)/C(N)=C/O
InChIInChI=1S/C11H18N2O3/c1-5-6-9(8(12)7-14)16-10(15)13-11(2,3)4/h1,7,9,14H,6,12H2,2-4H3,(H,13,15)/b8-7-/t9-/m0/s1
InChIKeyPZGWUXMHAKREQV-FUOZMLNRSA-N
MW226.28 g/mol
LogP1.26
Rot. Bonds3

About [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate

[(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate (PubChem CID 142770714) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate
PubChem CID142770714
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name[(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate
SMILESC#CC[C@H](OC(=O)NC(C)(C)C)/C(N)=C/O
InChIInChI=1S/C11H18N2O3/c1-5-6-9(8(12)7-14)16-10(15)13-11(2,3)4/h1,7,9,14H,6,12H2,2-4H3,(H,13,15)/b8-7-/t9-/m0/s1
InChIKeyPZGWUXMHAKREQV-FUOZMLNRSA-N
XLogP1.26
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate 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)-but-3-yn-2-yl] N-tert-butylcarbamate
CID 142798717
hex-5-en-1-yn-3-yl N-tert-butylcarbamate
CID 174687513
(1-amino-1-oxopropan-2-yl) N-tert-butylcarbamate
CID 174489750
[(2S)-3-cyclohexyl-1-hydrazinyl-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 175450748
2,2-dimethylpropyl N-tert-butylcarbamate
CID 11171443
[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 174813622
[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 175125810
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate
CID 141411260
(1-cyano-2-cyclopropylethyl) N-tert-butylcarbamate
CID 142794437
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
[(2S)-1-hydroxy-3-methylbutan-2-yl] N-tert-butylcarbamate
CID 174937493

Frequently Asked Questions

What is the IUPAC name of [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate (CID 142770714) is [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate is C#CC[C@H](OC(=O)NC(C)(C)C)/C(N)=C/O.
What is the InChIKey of [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate?
The InChIKey is PZGWUXMHAKREQV-FUOZMLNRSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-6-9(8(12)7-14)16-10(15)13-11(2,3)4/h1,7,9,14H,6,12H2,2-4H3,(H,13,15)/b8-7-/t9-/m0/s1.
What are the key properties of [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate?
[(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate has a molecular weight of 226.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 142770714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).