tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate

C21H28N2O3 — CID 102277216

IUPACtert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(25)18(13-6-7-14-22)23-19(24)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12,18H,6-7,13-14,22H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyGCIATOKCSFMQLF-SFHVURJKSA-N
MW356.47 g/mol
LogP3.41
Rot. Bonds7

About tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate

tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate (PubChem CID 102277216) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
PubChem CID102277216
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(25)18(13-6-7-14-22)23-19(24)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12,18H,6-7,13-14,22H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyGCIATOKCSFMQLF-SFHVURJKSA-N
XLogP3.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-4,4-dimethylpentan-3-yl)naphthalene-1-carboxamide
CID 106357235
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate
CID 140977674
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
CID 86752354
tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate
CID 162773275
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide
CID 177064090
tert-butyl (2S)-5-amino-2-(benzhydrylamino)pentanoate
CID 11772629

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate (CID 102277216) is tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate is CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)c1cccc2ccccc12.
What is the InChIKey of tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate?
The InChIKey is GCIATOKCSFMQLF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-21(2,3)26-20(25)18(13-6-7-14-22)23-19(24)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12,18H,6-7,13-14,22H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate?
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate has a molecular weight of 356.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate is sourced from PubChem (CID 102277216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).