tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate

C17H23ClN2O4 — CID 5288602

IUPACtert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
InChIInChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyGBHYPZDGTWSQFR-AWEZNQCLSA-N
MW354.83 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 5288602) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID5288602
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nametert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
InChIInChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyGBHYPZDGTWSQFR-AWEZNQCLSA-N
XLogP3.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 5288602) is tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GBHYPZDGTWSQFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 354.83 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-chloro-2-formylanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 5288602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).