tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate

C24H32N2O3S — CID 23648185

IUPACtert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H32N2O3S/c1-24(2,3)29-23(28)26-21(15-8-5-9-16-30)22(27)25-20-14-10-13-19(17-20)18-11-6-4-7-12-18/h4,6-7,10-14,17,21,30H,5,8-9,15-16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyJITODBYUQIXPEO-NRFANRHFSA-N
MW428.60 g/mol
LogP5.68
Rot. Bonds9

About tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate (PubChem CID 23648185) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate
PubChem CID23648185
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H32N2O3S/c1-24(2,3)29-23(28)26-21(15-8-5-9-16-30)22(27)25-20-14-10-13-19(17-20)18-11-6-4-7-12-18/h4,6-7,10-14,17,21,30H,5,8-9,15-16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyJITODBYUQIXPEO-NRFANRHFSA-N
XLogP5.68
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ketoamide, 12
CID 25023794
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71534812
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 118721860
tert-butyl (R)-3-(2-fluorophenyl)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxopropan-2-ylcarbamate
CID 24874788
N-((S)-1-(biphenyl-3-ylamino)-1,8-dioxononan-2-yl)-1-methylpiperidine-2-carboxamide
CID 44418069
(3R,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 71534512
(3R,4S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 71537640
(3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 71537641
(3S,4S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 71538751
(S)-tert-butyl 3-(((S)-1-oxo-1-(m-tolylamino)propan-2-yl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 17577966
N-[1-benzyl-2-[4-[[2-(4-fluoroanilino)-2-keto-ethyl]carbamoyl]piperidino]-2-keto-ethyl]carbamic acid tert-butyl ester
CID 17581822
tert-butyl (R)-1-((R)-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 23642326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate (CID 23648185) is tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate?
The InChIKey is JITODBYUQIXPEO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-24(2,3)29-23(28)26-21(15-8-5-9-16-30)22(27)25-20-14-10-13-19(17-20)18-11-6-4-7-12-18/h4,6-7,10-14,17,21,30H,5,8-9,15-16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate has a molecular weight of 428.60 g/mol, XLogP of 5.68, 9 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-oxo-1-(3-phenylanilino)-7-sulfanylheptan-2-yl]carbamate is sourced from PubChem (CID 23648185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).