2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane

C13H25NO4 — CID 143806964

IUPAC2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane
SMILESC=CCCCCOC(=O)NCC(=O)O.CC(C)C
InChIInChI=1S/C9H15NO4.C4H10/c1-2-3-4-5-6-14-9(13)10-7-8(11)12;1-4(2)3/h2H,1,3-7H2,(H,10,13)(H,11,12);4H,1-3H3
InChIKeyUHNISSQIXKWTEQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.82
Rot. Bonds7

About 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane

2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane (PubChem CID 143806964) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane.

Molecular Properties

Compound Name2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane
PubChem CID143806964
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane
SMILESC=CCCCCOC(=O)NCC(=O)O.CC(C)C
InChIInChI=1S/C9H15NO4.C4H10/c1-2-3-4-5-6-14-9(13)10-7-8(11)12;1-4(2)3/h2H,1,3-7H2,(H,10,13)(H,11,12);4H,1-3H3
InChIKeyUHNISSQIXKWTEQ-UHFFFAOYSA-N
XLogP2.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

l-Allylglycine, N-isobutoxycarbonyl-, pentyl ester
CID 91693589
(2S)-3-methyl-2-(pent-4-enoxycarbonylamino)butanoic acid
CID 45378509
N-{[(Hex-5-en-1-yl)oxy]carbonyl}-3-methyl-L-valine
CID 45378514
Pent-4-en-1-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
CID 57341165
(2S)-2-(2-methylpropoxycarbonylamino)hex-5-enoic acid
CID 57846380
(2S)-3,3-dimethyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
CID 59584900
(2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
CID 59584925
(2S)-3-methyl-2-(2-methylpent-4-enoxycarbonylamino)butanoic acid
CID 59584928
(2S)-3,3-dimethyl-2-[[(2R)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
CID 59584936
(2S)-2-(hex-5-enoxycarbonylamino)-3-methylbutanoic acid
CID 59584943
(2S)-3-methyl-2-[[(2R)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
CID 59584961
2-[2-(1-Prop-2-enylcyclopropyl)ethoxycarbonylamino]acetic acid
CID 70231998

Frequently Asked Questions

What is the IUPAC name of 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane?
The IUPAC name of 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane (CID 143806964) is 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane.
What is the SMILES notation for 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane?
The canonical SMILES for 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane is C=CCCCCOC(=O)NCC(=O)O.CC(C)C.
What is the InChIKey of 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane?
The InChIKey is UHNISSQIXKWTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4.C4H10/c1-2-3-4-5-6-14-9(13)10-7-8(11)12;1-4(2)3/h2H,1,3-7H2,(H,10,13)(H,11,12);4H,1-3H3.
What are the key properties of 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane?
2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane has a molecular weight of 259.35 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-enoxycarbonylamino)acetic acid;2-methylpropane is sourced from PubChem (CID 143806964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).