2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C22H31NO7 — CID 70169726

IUPAC2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOC(=O)C1C(CCOCc2ccccc2)C1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H31NO7/c1-5-29-20(26)17-15(11-12-28-13-14-9-7-6-8-10-14)16(17)18(19(24)25)23-21(27)30-22(2,3)4/h6-10,15-18H,5,11-13H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyNYVFBBSXFSXRIJ-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.00
Rot. Bonds10

About 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 70169726) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID70169726
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOC(=O)C1C(CCOCc2ccccc2)C1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H31NO7/c1-5-29-20(26)17-15(11-12-28-13-14-9-7-6-8-10-14)16(17)18(19(24)25)23-21(27)30-22(2,3)4/h6-10,15-18H,5,11-13H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyNYVFBBSXFSXRIJ-UHFFFAOYSA-N
XLogP3.00
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.00
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

(2S)-2-[(1S,2R,3R)-2-ethoxycarbonyl-3-(hydroxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 18343189
ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58667063
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
CID 57245527
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 23241893
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R,3R)-2-(2-phenylmethoxyethyl)oxolan-3-yl]carbamate;ethane
CID 143391209
ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate
CID 11281941
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 70169726) is 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CCOC(=O)C1C(CCOCc2ccccc2)C1C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is NYVFBBSXFSXRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO7/c1-5-29-20(26)17-15(11-12-28-13-14-9-7-6-8-10-14)16(17)18(19(24)25)23-21(27)30-22(2,3)4/h6-10,15-18H,5,11-13H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 421.49 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 70169726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).