[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C21H22ClN3O4 — CID 2111093

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc2c(c1)CCC2)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4/c22-16-7-4-14(5-8-16)18(25-21(23)28)11-20(27)29-12-19(26)24-17-9-6-13-2-1-3-15(13)10-17/h4-10,18H,1-3,11-12H2,(H,24,26)(H3,23,25,28)/t18-/m1/s1
InChIKeyHPABKGPGLIWYBP-GOSISDBHSA-N
MW415.88 g/mol
LogP3.11
Rot. Bonds7

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 2111093) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID2111093
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc2c(c1)CCC2)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4/c22-16-7-4-14(5-8-16)18(25-21(23)28)11-20(27)29-12-19(26)24-17-9-6-13-2-1-3-15(13)10-17/h4-10,18H,1-3,11-12H2,(H,24,26)(H3,23,25,28)/t18-/m1/s1
InChIKeyHPABKGPGLIWYBP-GOSISDBHSA-N
XLogP3.11
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865297
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021085
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
2-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2634509
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937845
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2124112
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380350
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 7749895
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607218
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401043

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 2111093) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc2c(c1)CCC2)c1ccc(Cl)cc1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is HPABKGPGLIWYBP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-16-7-4-14(5-8-16)18(25-21(23)28)11-20(27)29-12-19(26)24-17-9-6-13-2-1-3-15(13)10-17/h4-10,18H,1-3,11-12H2,(H,24,26)(H3,23,25,28)/t18-/m1/s1.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 415.88 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 2111093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).