ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate

C20H28FN3O5 — CID 167514770

IUPACethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c(N)c(F)c2C1
InChIInChI=1S/C20H28FN3O5/c1-6-28-18(26)12-7-11-9-14(16(22)15(21)13(11)8-12)24-17(25)10(2)23-19(27)29-20(3,4)5/h9-10,12H,6-8,22H2,1-5H3,(H,23,27)(H,24,25)/t10-,12?/m1/s1
InChIKeyHEKMFCYSGLRRFY-RWANSRKNSA-N
MW409.46 g/mol
LogP2.54
Rot. Bonds5

About ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate

ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 167514770) has the molecular formula C20H28FN3O5 and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID167514770
Molecular FormulaC20H28FN3O5
Molecular Weight409.46 g/mol
Exact Mass409.20
IUPAC Nameethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c(N)c(F)c2C1
InChIInChI=1S/C20H28FN3O5/c1-6-28-18(26)12-7-11-9-14(16(22)15(21)13(11)8-12)24-17(25)10(2)23-19(27)29-20(3,4)5/h9-10,12H,6-8,22H2,1-5H3,(H,23,27)(H,24,25)/t10-,12?/m1/s1
InChIKeyHEKMFCYSGLRRFY-RWANSRKNSA-N
XLogP2.54
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate
CID 70920806
ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 167514689
tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 91297307
prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate
CID 166709085
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate
CID 57223733
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate (CID 167514770) is ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate is CCOC(=O)C1Cc2cc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c(N)c(F)c2C1.
What is the InChIKey of ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is HEKMFCYSGLRRFY-RWANSRKNSA-N. The full InChI is InChI=1S/C20H28FN3O5/c1-6-28-18(26)12-7-11-9-14(16(22)15(21)13(11)8-12)24-17(25)10(2)23-19(27)29-20(3,4)5/h9-10,12H,6-8,22H2,1-5H3,(H,23,27)(H,24,25)/t10-,12?/m1/s1.
What are the key properties of ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?
ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-fluoro-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 167514770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).