[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C21H23N3O4 — CID 8937845

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H23N3O4/c22-21(27)24-18(11-14-5-2-1-3-6-14)20(26)28-13-19(25)23-17-10-9-15-7-4-8-16(15)12-17/h1-3,5-6,9-10,12,18H,4,7-8,11,13H2,(H,23,25)(H3,22,24,27)/t18-/m0/s1
InChIKeyPMTCVZVASOMNPJ-SFHVURJKSA-N
MW381.43 g/mol
LogP1.94
Rot. Bonds7

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8937845) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8937845
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H23N3O4/c22-21(27)24-18(11-14-5-2-1-3-6-14)20(26)28-13-19(25)23-17-10-9-15-7-4-8-16(15)12-17/h1-3,5-6,9-10,12,18H,4,7-8,11,13H2,(H,23,25)(H3,22,24,27)/t18-/m0/s1
InChIKeyPMTCVZVASOMNPJ-SFHVURJKSA-N
XLogP1.94
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 7749895
methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 8937048
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8936732
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523454
N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41037360
N-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanamide
CID 4239191
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2111093
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethoxy]acetic acid
CID 650247
(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1H-inden-5-yl)-4-methylpentanamide
CID 2572487
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 11934981
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 51478485

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8937845) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is NC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is PMTCVZVASOMNPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O4/c22-21(27)24-18(11-14-5-2-1-3-6-14)20(26)28-13-19(25)23-17-10-9-15-7-4-8-16(15)12-17/h1-3,5-6,9-10,12,18H,4,7-8,11,13H2,(H,23,25)(H3,22,24,27)/t18-/m0/s1.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 381.43 g/mol, XLogP of 1.94, 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] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8937845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).