prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride

C14H27ClN2O4 — CID 91979202

IUPACprop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
SMILESC=CCOC(=O)C(N)CCCCNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C14H26N2O4.ClH/c1-5-10-19-12(17)11(15)8-6-7-9-16-13(18)20-14(2,3)4;/h5,11H,1,6-10,15H2,2-4H3,(H,16,18);1H
InChIKeyYNQZETUXDJXJQM-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.16
Rot. Bonds8

About prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride

prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride (PubChem CID 91979202) has the molecular formula C14H27ClN2O4 and a molecular weight of 322.83 g/mol. Its IUPAC name is prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
PubChem CID91979202
Molecular FormulaC14H27ClN2O4
Molecular Weight322.83 g/mol
Exact Mass322.17
IUPAC Nameprop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
SMILESC=CCOC(=O)C(N)CCCCNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C14H26N2O4.ClH/c1-5-10-19-12(17)11(15)8-6-7-9-16-13(18)20-14(2,3)4;/h5,11H,1,6-10,15H2,2-4H3,(H,16,18);1H
InChIKeyYNQZETUXDJXJQM-UHFFFAOYSA-N
XLogP2.16
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S)-2-(hydroxyamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46867576
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 158278518
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135385560
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate
CID 87350508
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The IUPAC name of prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride (CID 91979202) is prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride.
What is the SMILES notation for prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The canonical SMILES for prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride is C=CCOC(=O)C(N)CCCCNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The InChIKey is YNQZETUXDJXJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.ClH/c1-5-10-19-12(17)11(15)8-6-7-9-16-13(18)20-14(2,3)4;/h5,11H,1,6-10,15H2,2-4H3,(H,16,18);1H.
What are the key properties of prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride has a molecular weight of 322.83 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride is sourced from PubChem (CID 91979202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).