tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate

C23H30N2O5 — CID 2218191

IUPACtert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C23H30N2O5/c1-16(29-15-17-9-7-6-8-10-17)20(25-22(27)30-23(2,3)4)21(26)24-18-11-13-19(28-5)14-12-18/h6-14,16,20H,15H2,1-5H3,(H,24,26)(H,25,27)/t16-,20+/m1/s1
InChIKeyRQVRHVCALRGUAN-UZLBHIALSA-N
MW414.50 g/mol
LogP4.13
Rot. Bonds8

About tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate (PubChem CID 2218191) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
PubChem CID2218191
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nametert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C23H30N2O5/c1-16(29-15-17-9-7-6-8-10-17)20(25-22(27)30-23(2,3)4)21(26)24-18-11-13-19(28-5)14-12-18/h6-14,16,20H,15H2,1-5H3,(H,24,26)(H,25,27)/t16-,20+/m1/s1
InChIKeyRQVRHVCALRGUAN-UZLBHIALSA-N
XLogP4.13
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 124550743
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[(2S,3R)-1-oxo-3-phenylmethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 2213521
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 90873021
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039604
tert-butyl N-[1-[butan-2-yl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate (CID 2218191) is tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate is COc1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is RQVRHVCALRGUAN-UZLBHIALSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-16(29-15-17-9-7-6-8-10-17)20(25-22(27)30-23(2,3)4)21(26)24-18-11-13-19(28-5)14-12-18/h6-14,16,20H,15H2,1-5H3,(H,24,26)(H,25,27)/t16-,20+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 414.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 2218191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).