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

C16H28N2O4 — CID 155120889

IUPAC2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
SMILESCCC#CCCN(CCNC(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-6-7-8-9-11-18(13(2)14(19)20)12-10-17-15(21)22-16(3,4)5/h13H,6,9-12H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyLTGAGXHVDXRBOF-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.09
Rot. Bonds7

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

2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid (PubChem CID 155120889) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
PubChem CID155120889
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
SMILESCCC#CCCN(CCNC(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-6-7-8-9-11-18(13(2)14(19)20)12-10-17-15(21)22-16(3,4)5/h13H,6,9-12H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyLTGAGXHVDXRBOF-UHFFFAOYSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.09
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]propyl]amino]propanoic acid
CID 175192933
2-[cyclopentylmethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 155693481
(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
CID 155104023
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
CID 46737277
tert-butyl N-[2-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 102239667
tert-butyl N-(6-arsanylhex-3-ynyl)carbamate
CID 173136641
tert-butyl N-(6-methylhept-4-ynyl)carbamate
CID 155402013
(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 10495701
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid
CID 123741817
tert-butyl N-(5-aminopent-2-ynyl)carbamate
CID 86698555
tert-butyl N-[2-[methoxy(methyl)amino]ethyl]carbamate
CID 123324286

Frequently Asked Questions

What is the IUPAC name of 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
The IUPAC name of 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid (CID 155120889) is 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
The canonical SMILES for 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid is CCC#CCCN(CCNC(=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]ethyl]amino]propanoic acid?
The InChIKey is LTGAGXHVDXRBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-6-7-8-9-11-18(13(2)14(19)20)12-10-17-15(21)22-16(3,4)5/h13H,6,9-12H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid has a molecular weight of 312.41 g/mol, XLogP of 2.09, 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]ethyl]amino]propanoic acid is sourced from PubChem (CID 155120889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).