tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H32N2O5 — CID 95280819

IUPACtert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cccc(OC[C@H](O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H32N2O5/c1-17-9-8-12-20(13-17)30-16-19(27)15-25-22(28)21(14-18-10-6-5-7-11-18)26-23(29)31-24(2,3)4/h5-13,19,21,27H,14-16H2,1-4H3,(H,25,28)(H,26,29)/t19-,21+/m1/s1
InChIKeyUBYRVUGPJZCXLD-CTNGQTDRSA-N
MW428.53 g/mol
LogP2.99
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 95280819) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID95280819
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cccc(OC[C@H](O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H32N2O5/c1-17-9-8-12-20(13-17)30-16-19(27)15-25-22(28)21(14-18-10-6-5-7-11-18)26-23(29)31-24(2,3)4/h5-13,19,21,27H,14-16H2,1-4H3,(H,25,28)(H,26,29)/t19-,21+/m1/s1
InChIKeyUBYRVUGPJZCXLD-CTNGQTDRSA-N
XLogP2.99
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 95280819) is tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cccc(OC[C@H](O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UBYRVUGPJZCXLD-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-17-9-8-12-20(13-17)30-16-19(27)15-25-22(28)21(14-18-10-6-5-7-11-18)26-23(29)31-24(2,3)4/h5-13,19,21,27H,14-16H2,1-4H3,(H,25,28)(H,26,29)/t19-,21+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 428.53 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 95280819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).