2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid

C34H40N2O7 — CID 70506980

IUPAC2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(C)C(=O)OCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C34H40N2O7/c1-33(2,3)32(41)43-22-42-30(38)28(21-24-16-18-26(19-17-24)25-14-10-7-11-15-25)35-27(20-23-12-8-6-9-13-23)29(37)36-34(4,5)31(39)40/h6-19,27-28,35H,20-22H2,1-5H3,(H,36,37)(H,39,40)/t27-,28?/m0/s1
InChIKeyJVIBXMQNIXQPCC-MBMZGMDYSA-N
MW588.70 g/mol
LogP4.53
Rot. Bonds13

About 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid

2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid (PubChem CID 70506980) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid
PubChem CID70506980
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(C)C(=O)OCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C34H40N2O7/c1-33(2,3)32(41)43-22-42-30(38)28(21-24-16-18-26(19-17-24)25-14-10-7-11-15-25)35-27(20-23-12-8-6-9-13-23)29(37)36-34(4,5)31(39)40/h6-19,27-28,35H,20-22H2,1-5H3,(H,36,37)(H,39,40)/t27-,28?/m0/s1
InChIKeyJVIBXMQNIXQPCC-MBMZGMDYSA-N
XLogP4.53
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]-2-hydroxypropanoic acid
CID 70412148
3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid
CID 70412017
(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
(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 18604372
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 171366002
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid (CID 70506980) is 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid is CC(C)(C)C(=O)OCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid?
The InChIKey is JVIBXMQNIXQPCC-MBMZGMDYSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-33(2,3)32(41)43-22-42-30(38)28(21-24-16-18-26(19-17-24)25-14-10-7-11-15-25)35-27(20-23-12-8-6-9-13-23)29(37)36-34(4,5)31(39)40/h6-19,27-28,35H,20-22H2,1-5H3,(H,36,37)(H,39,40)/t27-,28?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid?
2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid has a molecular weight of 588.70 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 70506980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).