[(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

C25H33NO7 — CID 133109032

IUPAC[(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESC[C@@H](OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)[C@@H](O)CO
InChIInChI=1S/C25H33NO7/c1-17(22(28)15-27)32-23(29)21(26-24(30)33-25(2,3)4)14-18-10-12-20(13-11-18)31-16-19-8-6-5-7-9-19/h5-13,17,21-22,27-28H,14-16H2,1-4H3,(H,26,30)/t17-,21?,22+/m1/s1
InChIKeyLGJUQORSIRVXFT-UCLFCPHBSA-N
MW459.54 g/mol
LogP2.99
Rot. Bonds10

About [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

[(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 133109032) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID133109032
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name[(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESC[C@@H](OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)[C@@H](O)CO
InChIInChI=1S/C25H33NO7/c1-17(22(28)15-27)32-23(29)21(26-24(30)33-25(2,3)4)14-18-10-12-20(13-11-18)31-16-19-8-6-5-7-9-19/h5-13,17,21-22,27-28H,14-16H2,1-4H3,(H,26,30)/t17-,21?,22+/m1/s1
InChIKeyLGJUQORSIRVXFT-UCLFCPHBSA-N
XLogP2.99
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 141160765
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (CID 133109032) is [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is C[C@@H](OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)[C@@H](O)CO.
What is the InChIKey of [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is LGJUQORSIRVXFT-UCLFCPHBSA-N. The full InChI is InChI=1S/C25H33NO7/c1-17(22(28)15-27)32-23(29)21(26-24(30)33-25(2,3)4)14-18-10-12-20(13-11-18)31-16-19-8-6-5-7-9-19/h5-13,17,21-22,27-28H,14-16H2,1-4H3,(H,26,30)/t17-,21?,22+/m1/s1.
What are the key properties of [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
[(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 459.54 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 133109032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).