(2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid

C27H34N2O8 — CID 70412148

IUPAC(2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C(=O)OCOC(=O)C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(O)C(=O)O
InChIInChI=1S/C27H34N2O8/c1-26(2,3)25(34)37-17-36-23(31)21(16-19-13-9-6-10-14-19)28-20(15-18-11-7-5-8-12-18)22(30)29-27(4,35)24(32)33/h5-14,20-21,28,35H,15-17H2,1-4H3,(H,29,30)(H,32,33)/t20-,21?,27+/m0/s1
InChIKeyUYVJOZRTVDTVAH-WOHXDXLYSA-N
MW514.58 g/mol
LogP1.80
Rot. Bonds12

About (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid

(2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid (PubChem CID 70412148) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid
PubChem CID70412148
Molecular FormulaC27H34N2O8
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name(2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C(=O)OCOC(=O)C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(O)C(=O)O
InChIInChI=1S/C27H34N2O8/c1-26(2,3)25(34)37-17-36-23(31)21(16-19-13-9-6-10-14-19)28-20(15-18-11-7-5-8-12-18)22(30)29-27(4,35)24(32)33/h5-14,20-21,28,35H,15-17H2,1-4H3,(H,29,30)(H,32,33)/t20-,21?,27+/m0/s1
InChIKeyUYVJOZRTVDTVAH-WOHXDXLYSA-N
XLogP1.80
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid
CID 70506980
3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid
CID 70412017
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid
CID 58632820
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate
CID 95401153
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
2-[2-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-tritiooxyhydrazinyl]-3-phenylpropanethioic S-acid
CID 118259909

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid (CID 70412148) is (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)C(=O)OCOC(=O)C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is UYVJOZRTVDTVAH-WOHXDXLYSA-N. The full InChI is InChI=1S/C27H34N2O8/c1-26(2,3)25(34)37-17-36-23(31)21(16-19-13-9-6-10-14-19)28-20(15-18-11-7-5-8-12-18)22(30)29-27(4,35)24(32)33/h5-14,20-21,28,35H,15-17H2,1-4H3,(H,29,30)(H,32,33)/t20-,21?,27+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid?
(2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 514.58 g/mol, XLogP of 1.80, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 70412148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).