tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C24H33N3O4 — CID 86587374

IUPACtert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC1CCCNCC1O
InChIInChI=1S/C24H33N3O4/c1-24(2,3)31-23(30)27-20(22(29)26-19-9-6-12-25-15-21(19)28)14-16-10-11-17-7-4-5-8-18(17)13-16/h4-5,7-8,10-11,13,19-21,25,28H,6,9,12,14-15H2,1-3H3,(H,26,29)(H,27,30)/t19?,20-,21?/m0/s1
InChIKeyDXTIRFJCQUYEJQ-KBWCOIMZSA-N
MW427.55 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 86587374) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID86587374
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nametert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC1CCCNCC1O
InChIInChI=1S/C24H33N3O4/c1-24(2,3)31-23(30)27-20(22(29)26-19-9-6-12-25-15-21(19)28)14-16-10-11-17-7-4-5-8-18(17)13-16/h4-5,7-8,10-11,13,19-21,25,28H,6,9,12,14-15H2,1-3H3,(H,26,29)(H,27,30)/t19?,20-,21?/m0/s1
InChIKeyDXTIRFJCQUYEJQ-KBWCOIMZSA-N
XLogP2.50
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate
CID 131719947
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
N-[1-[[1-(cyclohexylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 54441088
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091
[(2R)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 152848453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 86587374) is tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC1CCCNCC1O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is DXTIRFJCQUYEJQ-KBWCOIMZSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-24(2,3)31-23(30)27-20(22(29)26-19-9-6-12-25-15-21(19)28)14-16-10-11-17-7-4-5-8-18(17)13-16/h4-5,7-8,10-11,13,19-21,25,28H,6,9,12,14-15H2,1-3H3,(H,26,29)(H,27,30)/t19?,20-,21?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3-hydroxyazepan-4-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86587374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).