tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate

C23H29ClN2O5 — CID 124550743

IUPACtert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C23H29ClN2O5/c1-15(30-14-16-9-7-6-8-10-16)20(26-22(28)31-23(2,3)4)21(27)25-18-13-17(24)11-12-19(18)29-5/h6-13,15,20H,14H2,1-5H3,(H,25,27)(H,26,28)/t15-,20+/m1/s1
InChIKeyUGJTZSRWCJFLSP-QRWLVFNGSA-N
MW448.95 g/mol
LogP4.79
Rot. Bonds8

About tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate (PubChem CID 124550743) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
PubChem CID124550743
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Nametert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C23H29ClN2O5/c1-15(30-14-16-9-7-6-8-10-16)20(26-22(28)31-23(2,3)4)21(27)25-18-13-17(24)11-12-19(18)29-5/h6-13,15,20H,14H2,1-5H3,(H,25,27)(H,26,28)/t15-,20+/m1/s1
InChIKeyUGJTZSRWCJFLSP-QRWLVFNGSA-N
XLogP4.79
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
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,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
tert-butyl N-[(2S,3R)-1-oxo-3-phenylmethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 2213521
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
CID 165464970
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate
CID 648722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate (CID 124550743) is tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate is COc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is UGJTZSRWCJFLSP-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-15(30-14-16-9-7-6-8-10-16)20(26-22(28)31-23(2,3)4)21(27)25-18-13-17(24)11-12-19(18)29-5/h6-13,15,20H,14H2,1-5H3,(H,25,27)(H,26,28)/t15-,20+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 448.95 g/mol, XLogP of 4.79, 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-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 124550743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).