2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid

C17H30N2O4 — CID 175192933

IUPAC2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
SMILESCCC#CCCN(CC(C)NC(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C17H30N2O4/c1-7-8-9-10-11-19(14(3)15(20)21)12-13(2)18-16(22)23-17(4,5)6/h13-14H,7,10-12H2,1-6H3,(H,18,22)(H,20,21)
InChIKeyKWRQJYNENYKBKI-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.48
Rot. Bonds7

About 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid

2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid (PubChem CID 175192933) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
PubChem CID175192933
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
SMILESCCC#CCCN(CC(C)NC(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C17H30N2O4/c1-7-8-9-10-11-19(14(3)15(20)21)12-13(2)18-16(22)23-17(4,5)6/h13-14H,7,10-12H2,1-6H3,(H,18,22)(H,20,21)
InChIKeyKWRQJYNENYKBKI-UHFFFAOYSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 155120889
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 14824170
tert-butyl N-[(2R)-hex-4-yn-2-yl]carbamate
CID 163670253
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-[(2S)-5-oxooctan-2-yl]carbamate
CID 138481067
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143350838

Frequently Asked Questions

What is the IUPAC name of 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The IUPAC name of 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid (CID 175192933) is 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid.
What is the SMILES notation for 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The canonical SMILES for 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid is CCC#CCCN(CC(C)NC(=O)OC(C)(C)C)C(C)C(=O)O.
What is the InChIKey of 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The InChIKey is KWRQJYNENYKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-7-8-9-10-11-19(14(3)15(20)21)12-13(2)18-16(22)23-17(4,5)6/h13-14H,7,10-12H2,1-6H3,(H,18,22)(H,20,21).
What are the key properties of 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid is sourced from PubChem (CID 175192933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).