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

C18H23NO4 — CID 11337162

IUPACmethyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCOC(=O)[C@H](CC#Cc1ccccc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-13-9-6-7-10-14(13)11-8-12-15(16(20)22-5)19-17(21)23-18(2,3)4/h6-7,9-10,15H,12H2,1-5H3,(H,19,21)/t15-/m0/s1
InChIKeyREZWTCBCSRLXSN-HNNXBMFYSA-N
MW317.38 g/mol
LogP2.80
Rot. Bonds3

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

methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 11337162) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID11337162
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCOC(=O)[C@H](CC#Cc1ccccc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-13-9-6-7-10-14(13)11-8-12-15(16(20)22-5)19-17(21)23-18(2,3)4/h6-7,9-10,15H,12H2,1-5H3,(H,19,21)/t15-/m0/s1
InChIKeyREZWTCBCSRLXSN-HNNXBMFYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.80
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

methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoate
CID 175252528
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-3-ylpent-4-ynoate;hydrochloride
CID 11313828
tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate
CID 134901970
methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 138580160
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate
CID 91571702
methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58987495
methyl 4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69304720
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 11337162) is methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is COC(=O)[C@H](CC#Cc1ccccc1C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is REZWTCBCSRLXSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13-9-6-7-10-14(13)11-8-12-15(16(20)22-5)19-17(21)23-18(2,3)4/h6-7,9-10,15H,12H2,1-5H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 317.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 11337162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).