methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

C16H23NO5 — CID 56636219

IUPACmethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCOC(=O)C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-14(11-8-6-5-7-9-11)12(18)10-13(19)21-4/h5-9,12,14,18H,10H2,1-4H3,(H,17,20)/t12-,14+/m1/s1
InChIKeyXXPILOCWQLODEP-OCCSQVGLSA-N
MW309.36 g/mol
LogP2.18
Rot. Bonds5

About methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (PubChem CID 56636219) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
PubChem CID56636219
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCOC(=O)C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-14(11-8-6-5-7-9-11)12(18)10-13(19)21-4/h5-9,12,14,18H,10H2,1-4H3,(H,17,20)/t12-,14+/m1/s1
InChIKeyXXPILOCWQLODEP-OCCSQVGLSA-N
XLogP2.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (CID 56636219) is methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is COC(=O)C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The InChIKey is XXPILOCWQLODEP-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-14(11-8-6-5-7-9-11)12(18)10-13(19)21-4/h5-9,12,14,18H,10H2,1-4H3,(H,17,20)/t12-,14+/m1/s1.
What are the key properties of methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate has a molecular weight of 309.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 56636219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).