tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate

C16H24ClN3O3 — CID 110315268

IUPACtert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate
SMILESC[C@@H](CN(C)C(=O)Nc1cccc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClN3O3/c1-11(18-15(22)23-16(2,3)4)10-20(5)14(21)19-13-8-6-7-12(17)9-13/h6-9,11H,10H2,1-5H3,(H,18,22)(H,19,21)/t11-/m0/s1
InChIKeyKKLSRXBSTXQPRO-NSHDSACASA-N
MW341.84 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate (PubChem CID 110315268) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate
PubChem CID110315268
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Nametert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate
SMILESC[C@@H](CN(C)C(=O)Nc1cccc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClN3O3/c1-11(18-15(22)23-16(2,3)4)10-20(5)14(21)19-13-8-6-7-12(17)9-13/h6-9,11H,10H2,1-5H3,(H,18,22)(H,19,21)/t11-/m0/s1
InChIKeyKKLSRXBSTXQPRO-NSHDSACASA-N
XLogP3.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11027506
tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate
CID 95327057
tert-butyl N-[1-[1-(3-chloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 55841892
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734361
tert-butyl N-[(2S)-1-[(4-tert-butylbenzoyl)-methylamino]propan-2-yl]carbamate
CID 110315248
1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 40636276
methyl N-(3-chlorophenyl)carbamate
CID 16529
tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate
CID 110633583
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate (CID 110315268) is tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate is C[C@@H](CN(C)C(=O)Nc1cccc(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate?
The InChIKey is KKLSRXBSTXQPRO-NSHDSACASA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-11(18-15(22)23-16(2,3)4)10-20(5)14(21)19-13-8-6-7-12(17)9-13/h6-9,11H,10H2,1-5H3,(H,18,22)(H,19,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate has a molecular weight of 341.84 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 110315268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).