ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

C20H29NO4 — CID 142141775

IUPACethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCC.COC(=O)[C@H](CC#Cc1cccc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4.C2H6/c1-13-8-6-9-14(12-13)10-7-11-15(16(20)22-5)19-17(21)23-18(2,3)4;1-2/h6,8-9,12,15H,11H2,1-5H3,(H,19,21);1-2H3/t15-;/m0./s1
InChIKeyODOFLCBIIDAIHJ-RSAXXLAASA-N
MW347.46 g/mol
LogP3.83
Rot. Bonds3

About ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 142141775) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Nameethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID142141775
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCC.COC(=O)[C@H](CC#Cc1cccc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4.C2H6/c1-13-8-6-9-14(12-13)10-7-11-15(16(20)22-5)19-17(21)23-18(2,3)4;1-2/h6,8-9,12,15H,11H2,1-5H3,(H,19,21);1-2H3/t15-;/m0./s1
InChIKeyODOFLCBIIDAIHJ-RSAXXLAASA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 142141775) is ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is CC.COC(=O)[C@H](CC#Cc1cccc(C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is ODOFLCBIIDAIHJ-RSAXXLAASA-N. The full InChI is InChI=1S/C18H23NO4.C2H6/c1-13-8-6-9-14(12-13)10-7-11-15(16(20)22-5)19-17(21)23-18(2,3)4;1-2/h6,8-9,12,15H,11H2,1-5H3,(H,19,21);1-2H3/t15-;/m0./s1.
What are the key properties of ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 347.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 142141775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).