(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C40H64N2O8 — CID 160621440

IUPAC(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESC.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)O.COC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4.C19H29NO4.CH4/c1-19(2,3)15-11-9-14(10-12-15)13-16(17(22)24-8)21(7)18(23)25-20(4,5)6;1-18(2,3)14-10-8-13(9-11-14)12-15(16(21)22)20(7)17(23)24-19(4,5)6;/h9-12,16H,13H2,1-8H3;8-11,15H,12H2,1-7H3,(H,21,22);1H4/t16-;15-;/m00./s1
InChIKeyRGTFOULQCTUBAQ-SSLCQMJNSA-N
MW700.96 g/mol
LogP8.42
Rot. Bonds8

About (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 160621440) has the molecular formula C40H64N2O8 and a molecular weight of 700.96 g/mol. Its IUPAC name is (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID160621440
Molecular FormulaC40H64N2O8
Molecular Weight700.96 g/mol
Exact Mass700.47
IUPAC Name(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESC.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)O.COC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4.C19H29NO4.CH4/c1-19(2,3)15-11-9-14(10-12-15)13-16(17(22)24-8)21(7)18(23)25-20(4,5)6;1-18(2,3)14-10-8-13(9-11-14)12-15(16(21)22)20(7)17(23)24-19(4,5)6;/h9-12,16H,13H2,1-8H3;8-11,15H,12H2,1-7H3,(H,21,22);1H4/t16-;15-;/m00./s1
InChIKeyRGTFOULQCTUBAQ-SSLCQMJNSA-N
XLogP8.42
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.96
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Related Compounds

3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392
lithium;methyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid;hydroxide
CID 167666478
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
CID 147619536
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11112614

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 160621440) is (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is C.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)O.COC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is RGTFOULQCTUBAQ-SSLCQMJNSA-N. The full InChI is InChI=1S/C20H31NO4.C19H29NO4.CH4/c1-19(2,3)15-11-9-14(10-12-15)13-16(17(22)24-8)21(7)18(23)25-20(4,5)6;1-18(2,3)14-10-8-13(9-11-14)12-15(16(21)22)20(7)17(23)24-19(4,5)6;/h9-12,16H,13H2,1-8H3;8-11,15H,12H2,1-7H3,(H,21,22);1H4/t16-;15-;/m00./s1.
What are the key properties of (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 700.96 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 160621440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).