(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C23H27NO5 — CID 90761368

IUPAC(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@](C)(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H27NO5/c1-22(2,3)29-21(28)24(5)23(4,20(26)27)15-16-11-13-18(14-12-16)19(25)17-9-7-6-8-10-17/h6-14H,15H2,1-5H3,(H,26,27)/t23-/m0/s1
InChIKeyXMKUPPRUHIPBSR-QHCPKHFHSA-N
MW397.47 g/mol
LogP4.17
Rot. Bonds6

About (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 90761368) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID90761368
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@](C)(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H27NO5/c1-22(2,3)29-21(28)24(5)23(4,20(26)27)15-16-11-13-18(14-12-16)19(25)17-9-7-6-8-10-17/h6-14H,15H2,1-5H3,(H,26,27)/t23-/m0/s1
InChIKeyXMKUPPRUHIPBSR-QHCPKHFHSA-N
XLogP4.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 77265757
3-(4-benzoylphenyl)-2-(dimethylamino)-2-methyl-1-phenylpropan-1-one
CID 19049443
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 141159334
(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 91206478
(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid
CID 66986668
2,2-dimethylpropane;diphenylmethanone
CID 159191976
(1-hydroxy-2-methyl-3-phenylpropan-2-yl) N-tert-butyl-N-methylcarbamate
CID 90991112
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
3-(4-tert-butylphenyl)-2-(dimethylamino)-2-methylpropanoic acid
CID 84747346
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 90761368) is (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@@](C)(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is XMKUPPRUHIPBSR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27NO5/c1-22(2,3)29-21(28)24(5)23(4,20(26)27)15-16-11-13-18(14-12-16)19(25)17-9-7-6-8-10-17/h6-14H,15H2,1-5H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 90761368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).