methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate

C17H31N3O5 — CID 87350508

IUPACmethyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC)C(=O)[C@H](N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-6-11-20(12-14(21)24-5)15(22)13(18)9-7-8-10-19-16(23)25-17(2,3)4/h6,13H,1,7-12,18H2,2-5H3,(H,19,23)/t13-/m1/s1
InChIKeyGDDLVROKLXRHNZ-CYBMUJFWSA-N
MW357.45 g/mol
LogP1.20
Rot. Bonds10

About methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate

methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate (PubChem CID 87350508) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate
PubChem CID87350508
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Namemethyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC)C(=O)[C@H](N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-6-11-20(12-14(21)24-5)15(22)13(18)9-7-8-10-19-16(23)25-17(2,3)4/h6,13H,1,7-12,18H2,2-5H3,(H,19,23)/t13-/m1/s1
InChIKeyGDDLVROKLXRHNZ-CYBMUJFWSA-N
XLogP1.20
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate with MolForge

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Related Compounds

prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 91979202
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
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
[(1R)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] formate
CID 176804186
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
prop-2-enyl (2S)-2-(hydroxyamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46867576
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135385560
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate (CID 87350508) is methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate is C=CCN(CC(=O)OC)C(=O)[C@H](N)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate?
The InChIKey is GDDLVROKLXRHNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-6-11-20(12-14(21)24-5)15(22)13(18)9-7-8-10-19-16(23)25-17(2,3)4/h6,13H,1,7-12,18H2,2-5H3,(H,19,23)/t13-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate?
methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate has a molecular weight of 357.45 g/mol, XLogP of 1.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-prop-2-enylamino]acetate is sourced from PubChem (CID 87350508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).