tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate

C19H27N3O6S — CID 8940312

IUPACtert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H27N3O6S/c1-19(2,3)28-18(25)20-11-13-4-6-15(7-5-13)17(24)22-21-16(23)10-14-8-9-29(26,27)12-14/h4-7,14H,8-12H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyMHBDRQDTDABAHA-CQSZACIVSA-N
MW425.51 g/mol
LogP1.30
Rot. Bonds5

About tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate (PubChem CID 8940312) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate
PubChem CID8940312
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Nametert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H27N3O6S/c1-19(2,3)28-18(25)20-11-13-4-6-15(7-5-13)17(24)22-21-16(23)10-14-8-9-29(26,27)12-14/h4-7,14H,8-12H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyMHBDRQDTDABAHA-CQSZACIVSA-N
XLogP1.30
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 71900579
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 36750167
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid
CID 141383624
tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate
CID 8939892
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate (CID 8940312) is tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is MHBDRQDTDABAHA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-19(2,3)28-18(25)20-11-13-4-6-15(7-5-13)17(24)22-21-16(23)10-14-8-9-29(26,27)12-14/h4-7,14H,8-12H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)/t14-/m1/s1.
What are the key properties of tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 425.51 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 8940312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).