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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Related Compounds

(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
N-[(2S,3R)-2-Methyl-4-oxooxetane-3-yl]carbamic acid 5-phenylpentyl ester
CID 57523549
(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291825
6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291826
5-phenylpentyl-N-[(2S,3S)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294307
5-phenylpentyl-N-[(2R,3R)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294308
7-phenylheptyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 89587028
3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 118719627
ARN 077 (enantiomer)
CID 73294306
6-phenylhexyl-N-[(2S,3R)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294498
tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628245
tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628246

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).