tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate

C21H23ClN2O4 — CID 18646922

IUPACtert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-14(23-20(27)28-21(2,3)4)18(25)24(15-10-6-5-7-11-15)19(26)16-12-8-9-13-17(16)22/h5-14H,1-4H3,(H,23,27)/t14-/m0/s1
InChIKeyFALUGOGTEUPCTN-AWEZNQCLSA-N
MW402.88 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate (PubChem CID 18646922) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
PubChem CID18646922
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Nametert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-14(23-20(27)28-21(2,3)4)18(25)24(15-10-6-5-7-11-15)19(26)16-12-8-9-13-17(16)22/h5-14H,1-4H3,(H,23,27)/t14-/m0/s1
InChIKeyFALUGOGTEUPCTN-AWEZNQCLSA-N
XLogP4.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
CID 122595872
3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid
CID 175391540
ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
CID 70516358
tert-butyl N-[1-[(2,3-dichlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 55561197
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009677
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate (CID 18646922) is tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is FALUGOGTEUPCTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14(23-20(27)28-21(2,3)4)18(25)24(15-10-6-5-7-11-15)19(26)16-12-8-9-13-17(16)22/h5-14H,1-4H3,(H,23,27)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 402.88 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18646922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).