tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate

C24H30N2O4 — CID 162773275

IUPACtert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)26-20(15-9-10-16-25)22(28)19-14-8-7-13-18(19)21(27)17-11-5-4-6-12-17/h4-8,11-14,20H,9-10,15-16,25H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyVGBJFXXGCYGASQ-FQEVSTJZSA-N
MW410.51 g/mol
LogP4.12
Rot. Bonds9

About tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate (PubChem CID 162773275) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate
PubChem CID162773275
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nametert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)26-20(15-9-10-16-25)22(28)19-14-8-7-13-18(19)21(27)17-11-5-4-6-12-17/h4-8,11-14,20H,9-10,15-16,25H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyVGBJFXXGCYGASQ-FQEVSTJZSA-N
XLogP4.12
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
(2R)-6-amino-2-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 22873096
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate
CID 118513303
tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
CID 144982934
tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
CID 58784083
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate (CID 162773275) is tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate?
The InChIKey is VGBJFXXGCYGASQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)26-20(15-9-10-16-25)22(28)19-14-8-7-13-18(19)21(27)17-11-5-4-6-12-17/h4-8,11-14,20H,9-10,15-16,25H2,1-3H3,(H,26,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 162773275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).