benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane

C19H27NO4 — CID 90859643

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
SMILESC#CCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.CC
InChIInChI=1S/C17H21NO4.C2H6/c1-5-9-14(18-16(20)22-17(2,3)4)15(19)21-12-13-10-7-6-8-11-13;1-2/h1,6-8,10-11,14H,9,12H2,2-4H3,(H,18,20);1-2H3
InChIKeyANAXYGXNSJYYCY-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.67
Rot. Bonds5

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane (PubChem CID 90859643) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
PubChem CID90859643
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
SMILESC#CCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.CC
InChIInChI=1S/C17H21NO4.C2H6/c1-5-9-14(18-16(20)22-17(2,3)4)15(19)21-12-13-10-7-6-8-11-13;1-2/h1,6-8,10-11,14H,9,12H2,2-4H3,(H,18,20);1-2H3
InChIKeyANAXYGXNSJYYCY-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane (CID 90859643) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane is C#CCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.CC.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane?
The InChIKey is ANAXYGXNSJYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.C2H6/c1-5-9-14(18-16(20)22-17(2,3)4)15(19)21-12-13-10-7-6-8-11-13;1-2/h1,6-8,10-11,14H,9,12H2,2-4H3,(H,18,20);1-2H3.
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane has a molecular weight of 333.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane is sourced from PubChem (CID 90859643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).