2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid

C23H27NO6 — CID 175725171

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(C=O)c1ccccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(28)24-19(21(26)27)13-17(14-25)18-11-7-8-12-20(18)29-15-16-9-5-4-6-10-16/h4-12,14,17,19H,13,15H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyCUYNAUNZPCJECU-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.92
Rot. Bonds9

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid (PubChem CID 175725171) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid
PubChem CID175725171
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(C=O)c1ccccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(28)24-19(21(26)27)13-17(14-25)18-11-7-8-12-20(18)29-15-16-9-5-4-6-10-16/h4-12,14,17,19H,13,15H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyCUYNAUNZPCJECU-UHFFFAOYSA-N
XLogP3.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
CID 132595949
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid
CID 89120399
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924
tert-butyl N-[1-(methylamino)-1-oxo-5-(2-phenylmethoxyphenyl)pent-4-en-2-yl]carbamate
CID 175536658
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 154034502

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid (CID 175725171) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid is CC(C)(C)OC(=O)NC(CC(C=O)c1ccccc1OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid?
The InChIKey is CUYNAUNZPCJECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-22(28)24-19(21(26)27)13-17(14-25)18-11-7-8-12-20(18)29-15-16-9-5-4-6-10-16/h4-12,14,17,19H,13,15H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid is sourced from PubChem (CID 175725171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).