methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate

C19H25NO4 — CID 11244437

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
SMILESCOC(=O)[C@H](CCCC#Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(17(21)23-4)14-10-6-9-13-15-11-7-5-8-12-15/h5,7-8,11-12,16H,6,10,14H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyPPAYCYZLCNYMHK-INIZCTEOSA-N
MW331.41 g/mol
LogP3.27
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate (PubChem CID 11244437) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
PubChem CID11244437
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
SMILESCOC(=O)[C@H](CCCC#Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(17(21)23-4)14-10-6-9-13-15-11-7-5-8-12-15/h5,7-8,11-12,16H,6,10,14H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyPPAYCYZLCNYMHK-INIZCTEOSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.27
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

methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoate
CID 175252528
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate (CID 11244437) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate is COC(=O)[C@H](CCCC#Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate?
The InChIKey is PPAYCYZLCNYMHK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(17(21)23-4)14-10-6-9-13-15-11-7-5-8-12-15/h5,7-8,11-12,16H,6,10,14H2,1-4H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate has a molecular weight of 331.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate is sourced from PubChem (CID 11244437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).