methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate

C23H31NO6 — CID 146165395

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate
SMILESCOC(=O)[C@H](CCC#Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31NO6/c1-22(2,3)29-20(26)24(21(27)30-23(4,5)6)18(19(25)28-7)16-12-11-15-17-13-9-8-10-14-17/h8-10,13-14,18H,12,16H2,1-7H3/t18-/m0/s1
InChIKeyLKWWMKKVLSIEMY-SFHVURJKSA-N
MW417.50 g/mol
LogP4.53
Rot. Bonds4

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate (PubChem CID 146165395) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate
PubChem CID146165395
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate
SMILESCOC(=O)[C@H](CCC#Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31NO6/c1-22(2,3)29-20(26)24(21(27)30-23(4,5)6)18(19(25)28-7)16-12-11-15-17-13-9-8-10-14-17/h8-10,13-14,18H,12,16H2,1-7H3/t18-/m0/s1
InChIKeyLKWWMKKVLSIEMY-SFHVURJKSA-N
XLogP4.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Dimethylethyl (4S)-2,5-dioxo-4-(phenylmethyl)-3-oxazolidinecarboxylate
CID 10935183
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
CID 138963423
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate
CID 146165392
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
(4S)-N-Boc-4-phenylmethyloxazolidin-5-one
CID 11482799
t-Butyloxycarbonyl(boc)-l-phenylalanine
CID 14629462
Tert-butyl 4-benzyl-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 15037822
n-Boc-n-methyl-(r)-homophenylalanine
CID 21341525
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 72302464
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate
CID 138963427
1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 59166746

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate (CID 146165395) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate is COC(=O)[C@H](CCC#Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate?
The InChIKey is LKWWMKKVLSIEMY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31NO6/c1-22(2,3)29-20(26)24(21(27)30-23(4,5)6)18(19(25)28-7)16-12-11-15-17-13-9-8-10-14-17/h8-10,13-14,18H,12,16H2,1-7H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate has a molecular weight of 417.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylhex-5-ynoate is sourced from PubChem (CID 146165395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).