methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C25H28FN3O5 — CID 101150534

IUPACmethyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(F)(C#N)c1ccc(C)cc1
InChIInChI=1S/C25H28FN3O5/c1-18-11-13-20(14-12-18)25(26,17-27)23(31)29-21(22(30)33-2)10-6-7-15-28-24(32)34-16-19-8-4-3-5-9-19/h3-5,8-9,11-14,21H,6-7,10,15-16H2,1-2H3,(H,28,32)(H,29,31)/t21-,25?/m0/s1
InChIKeyZNPVULLIQSNASP-BWDMCYIDSA-N
MW469.51 g/mol
LogP3.44
Rot. Bonds11

About methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 101150534) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID101150534
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Namemethyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(F)(C#N)c1ccc(C)cc1
InChIInChI=1S/C25H28FN3O5/c1-18-11-13-20(14-12-18)25(26,17-27)23(31)29-21(22(30)33-2)10-6-7-15-28-24(32)34-16-19-8-4-3-5-9-19/h3-5,8-9,11-14,21H,6-7,10,15-16H2,1-2H3,(H,28,32)(H,29,31)/t21-,25?/m0/s1
InChIKeyZNPVULLIQSNASP-BWDMCYIDSA-N
XLogP3.44
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 50913723
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 101150534) is methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(F)(C#N)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is ZNPVULLIQSNASP-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-18-11-13-20(14-12-18)25(26,17-27)23(31)29-21(22(30)33-2)10-6-7-15-28-24(32)34-16-19-8-4-3-5-9-19/h3-5,8-9,11-14,21H,6-7,10,15-16H2,1-2H3,(H,28,32)(H,29,31)/t21-,25?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 469.51 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 101150534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).