2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate

C20H27NO4 — CID 102505804

IUPAC2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate
SMILESCCCCC#CC(OC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H27NO4/c1-4-5-6-10-13-18(16(2)3)25-19(22)14-21-20(23)24-15-17-11-8-7-9-12-17/h7-9,11-12,16,18H,4-6,14-15H2,1-3H3,(H,21,23)
InChIKeyIGRIXZHHZQLHBY-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.67
Rot. Bonds8

About 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate

2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 102505804) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate
PubChem CID102505804
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate
SMILESCCCCC#CC(OC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H27NO4/c1-4-5-6-10-13-18(16(2)3)25-19(22)14-21-20(23)24-15-17-11-8-7-9-12-17/h7-9,11-12,16,18H,4-6,14-15H2,1-3H3,(H,21,23)
InChIKeyIGRIXZHHZQLHBY-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate
CID 163203647
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
cyanomethyl 2-(phenylmethoxycarbonylamino)acetate
CID 17936
benzyl tetradec-3-ynoate
CID 12027074
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-oxohex-4-ynyl)carbamate
CID 165468475
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309

Frequently Asked Questions

What is the IUPAC name of 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate (CID 102505804) is 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate is CCCCC#CC(OC(=O)CNC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is IGRIXZHHZQLHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-4-5-6-10-13-18(16(2)3)25-19(22)14-21-20(23)24-15-17-11-8-7-9-12-17/h7-9,11-12,16,18H,4-6,14-15H2,1-3H3,(H,21,23).
What are the key properties of 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate?
2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 345.44 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 102505804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).