methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate

C20H26N2O6 — CID 15166652

IUPACmethyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(C)=O)CCCC1
InChIInChI=1S/C20H26N2O6/c1-13(23)21-17(12-15-6-8-16(9-7-15)28-14(2)24)18(25)22-20(19(26)27-3)10-4-5-11-20/h6-9,17H,4-5,10-12H2,1-3H3,(H,21,23)(H,22,25)/t17-/m0/s1
InChIKeyNEBCNDHDNMHFSU-KRWDZBQOSA-N
MW390.44 g/mol
LogP1.26
Rot. Bonds7

About methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate

methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate (PubChem CID 15166652) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate
PubChem CID15166652
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namemethyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(C)=O)CCCC1
InChIInChI=1S/C20H26N2O6/c1-13(23)21-17(12-15-6-8-16(9-7-15)28-14(2)24)18(25)22-20(19(26)27-3)10-4-5-11-20/h6-9,17H,4-5,10-12H2,1-3H3,(H,21,23)(H,22,25)/t17-/m0/s1
InChIKeyNEBCNDHDNMHFSU-KRWDZBQOSA-N
XLogP1.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 1-[2-(4-methoxyphenoxy)propanoylamino]cyclohexane-1-carboxylate
CID 46515245
[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1,4-dioxo-1-(3-phenylpropylamino)butan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 154573935
methyl 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
CID 10587559
methyl 1-[2-(4-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylate
CID 55572088
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10790304
methyl 1-[[2-chloro-2-(4-methoxyphenyl)acetyl]amino]cyclopentane-1-carboxylate
CID 22327445
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate (CID 15166652) is methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(C)=O)CCCC1.
What is the InChIKey of methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is NEBCNDHDNMHFSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-13(23)21-17(12-15-6-8-16(9-7-15)28-14(2)24)18(25)22-20(19(26)27-3)10-4-5-11-20/h6-9,17H,4-5,10-12H2,1-3H3,(H,21,23)(H,22,25)/t17-/m0/s1.
What are the key properties of methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 15166652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).