tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C21H31N3O4 — CID 10620381

IUPACtert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1Cc2ccccc2C1C(N)=O
InChIInChI=1S/C21H31N3O4/c1-12(2)10-16(24-20(27)28-21(3,4)5)19(26)23-15-11-13-8-6-7-9-14(13)17(15)18(22)25/h6-9,12,15-17H,10-11H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t15?,16-,17?/m0/s1
InChIKeyNKXRAVIQSIJOQM-CGZBRXJRSA-N
MW389.50 g/mol
LogP2.24
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10620381) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10620381
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1Cc2ccccc2C1C(N)=O
InChIInChI=1S/C21H31N3O4/c1-12(2)10-16(24-20(27)28-21(3,4)5)19(26)23-15-11-13-8-6-7-9-14(13)17(15)18(22)25/h6-9,12,15-17H,10-11H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t15?,16-,17?/m0/s1
InChIKeyNKXRAVIQSIJOQM-CGZBRXJRSA-N
XLogP2.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
tert-butyl N-[(2R)-2-[[(2S)-2-phenylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292738
tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10620381) is tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1Cc2ccccc2C1C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NKXRAVIQSIJOQM-CGZBRXJRSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-12(2)10-16(24-20(27)28-21(3,4)5)19(26)23-15-11-13-8-6-7-9-14(13)17(15)18(22)25/h6-9,12,15-17H,10-11H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t15?,16-,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10620381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).