benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate

C21H24N2O3 — CID 157035661

IUPACbenzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
SMILESC[C@@H](CNC(=O)NC1CCc2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O3/c1-15(20(24)26-14-16-7-3-2-4-8-16)13-22-21(25)23-19-12-11-17-9-5-6-10-18(17)19/h2-10,15,19H,11-14H2,1H3,(H2,22,23,25)/t15-,19?/m0/s1
InChIKeyPCWFLJQYBJBQEK-FUKCDUGKSA-N
MW352.43 g/mol
LogP3.35
Rot. Bonds6

About benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate

benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate (PubChem CID 157035661) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
PubChem CID157035661
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namebenzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
SMILESC[C@@H](CNC(=O)NC1CCc2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O3/c1-15(20(24)26-14-16-7-3-2-4-8-16)13-22-21(25)23-19-12-11-17-9-5-6-10-18(17)19/h2-10,15,19H,11-14H2,1H3,(H2,22,23,25)/t15-,19?/m0/s1
InChIKeyPCWFLJQYBJBQEK-FUKCDUGKSA-N
XLogP3.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate
CID 166818145
methyl (2S)-2-amino-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 157035640
(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 70945803
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111337898
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426668
benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 167265945
benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 166506979
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 110887524
2-methoxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 106110085
1-cyclobutyl-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 113233184
2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-N-ethylpropanamide
CID 42928312

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate?
The IUPAC name of benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate (CID 157035661) is benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate.
What is the SMILES notation for benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate?
The canonical SMILES for benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate is C[C@@H](CNC(=O)NC1CCc2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate?
The InChIKey is PCWFLJQYBJBQEK-FUKCDUGKSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(20(24)26-14-16-7-3-2-4-8-16)13-22-21(25)23-19-12-11-17-9-5-6-10-18(17)19/h2-10,15,19H,11-14H2,1H3,(H2,22,23,25)/t15-,19?/m0/s1.
What are the key properties of benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate?
benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate has a molecular weight of 352.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate is sourced from PubChem (CID 157035661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).