methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate

C20H28N2O5 — CID 10690938

IUPACmethyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1(NC(=O)OCc2ccccc2)CCCCCC1
InChIInChI=1S/C20H28N2O5/c1-15(17(23)26-2)21-18(24)20(12-8-3-4-9-13-20)22-19(25)27-14-16-10-6-5-7-11-16/h5-7,10-11,15H,3-4,8-9,12-14H2,1-2H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyHFLWPAGNOMLFQB-HNNXBMFYSA-N
MW376.45 g/mol
LogP2.68
Rot. Bonds6

About methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate

methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate (PubChem CID 10690938) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
PubChem CID10690938
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namemethyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1(NC(=O)OCc2ccccc2)CCCCCC1
InChIInChI=1S/C20H28N2O5/c1-15(17(23)26-2)21-18(24)20(12-8-3-4-9-13-20)22-19(25)27-14-16-10-6-5-7-11-16/h5-7,10-11,15H,3-4,8-9,12-14H2,1-2H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyHFLWPAGNOMLFQB-HNNXBMFYSA-N
XLogP2.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate with MolForge

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Related Compounds

(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
benzyl N-[1-[(3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]carbamate
CID 74341663
benzyl N-[1-(1-hydroxyhexan-2-ylcarbamoyl)cyclohexyl]carbamate
CID 74341660
2-phenylethyl N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]cyclohexyl]carbamate
CID 143504553
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]propanoate
CID 103393109
benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride
CID 69314997
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
1-[[(2S)-2-[[(2S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoyl]amino]propanoyl]amino]cyclopentane-1-carboxylic acid
CID 57306510
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate (CID 10690938) is methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C1(NC(=O)OCc2ccccc2)CCCCCC1.
What is the InChIKey of methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate?
The InChIKey is HFLWPAGNOMLFQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-15(17(23)26-2)21-18(24)20(12-8-3-4-9-13-20)22-19(25)27-14-16-10-6-5-7-11-16/h5-7,10-11,15H,3-4,8-9,12-14H2,1-2H3,(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate?
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate has a molecular weight of 376.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate is sourced from PubChem (CID 10690938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).